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 3lf2_1_D DATA FIRST_RESID 4 DATA SEQUENCE YDLSEAVAVV TGGSSGIGLA TVELLLEAGA AVAFCARDGE RLRAAESALR DATA SEQUENCE QRFPGARLFA SVCDVLDALQ VRAFAEACER TLGCASILVN NAGQGRVSTF DATA SEQUENCE AETTDEAWSE ELQLKFFSVI HPVRAFLPQL ESRADAAIVC VNSLLASQPE DATA SEQUENCE PHMVATSAAR AGVKNLVRSM AFEFAPKGVR VNGILIGLVE SGQWRRRFEA DATA SEQUENCE REERELDWAQ WTAQLARNKQ IPLGRLGKPI EAARAILFLA SPLSAYTTGS DATA SEQUENCE HIDVSGGLSR HA 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.911 175.900 0.018 0.000 1.272 4 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 4 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 5 D N 3.386 123.843 120.400 0.095 0.000 2.467 5 D HA 0.437 5.077 4.640 -0.000 0.000 0.220 5 D C -0.180 176.151 176.300 0.051 0.000 1.103 5 D CA -0.070 53.969 54.000 0.065 0.000 0.886 5 D CB 0.732 41.552 40.800 0.035 0.000 1.025 5 D HN 0.579 nan 8.370 nan 0.000 0.514 6 L N 2.983 124.240 121.223 0.056 0.000 3.017 6 L HA 0.131 4.471 4.340 -0.000 0.000 0.255 6 L C 1.862 178.741 176.870 0.016 0.000 1.247 6 L CA -0.201 54.661 54.840 0.036 0.000 1.038 6 L CB 0.013 42.099 42.059 0.044 0.000 1.380 6 L HN 0.354 nan 8.230 nan 0.000 0.548 7 S N -1.013 114.696 115.700 0.016 0.000 2.419 7 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 7 S C 1.446 176.050 174.600 0.005 0.000 1.016 7 S CA 0.856 59.062 58.200 0.010 0.000 0.974 7 S CB -0.077 63.132 63.200 0.014 0.000 0.786 7 S HN 0.428 nan 8.310 nan 0.000 0.492 8 E N 1.584 121.786 120.200 0.005 0.000 2.502 8 E HA 0.346 4.696 4.350 -0.000 0.000 0.194 8 E C 0.631 177.229 176.600 -0.002 0.000 1.062 8 E CA 0.341 56.741 56.400 0.000 0.000 0.867 8 E CB 0.054 29.754 29.700 -0.001 0.000 0.888 8 E HN 0.695 nan 8.360 nan 0.000 0.510 9 A N 0.821 123.640 122.820 -0.002 0.000 2.304 9 A HA 0.454 4.774 4.320 -0.000 0.000 0.301 9 A C -0.095 177.483 177.584 -0.009 0.000 1.132 9 A CA -0.467 51.567 52.037 -0.006 0.000 0.819 9 A CB 1.184 20.182 19.000 -0.003 0.000 1.094 9 A HN -0.025 nan 8.150 nan 0.000 0.492 10 V N 1.752 121.658 119.914 -0.014 0.000 2.349 10 V HA 0.582 4.702 4.120 -0.000 0.000 0.284 10 V C 0.276 176.351 176.094 -0.032 0.000 1.014 10 V CA -0.160 62.131 62.300 -0.016 0.000 0.826 10 V CB 0.868 32.683 31.823 -0.014 0.000 1.009 10 V HN 1.129 nan 8.190 nan 0.000 0.431 11 A N 5.125 127.928 122.820 -0.029 0.000 2.303 11 A HA 0.852 5.172 4.320 -0.000 0.000 0.320 11 A C -0.671 176.884 177.584 -0.048 0.000 1.192 11 A CA -0.519 51.491 52.037 -0.046 0.000 0.821 11 A CB 1.446 20.428 19.000 -0.030 0.000 1.188 11 A HN 0.597 nan 8.150 nan 0.000 0.492 12 V N 3.157 122.995 119.914 -0.128 0.000 2.398 12 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 12 V C -0.350 175.717 176.094 -0.045 0.000 1.026 12 V CA -0.430 61.785 62.300 -0.140 0.000 0.868 12 V CB 1.466 32.957 31.823 -0.554 0.000 0.982 12 V HN 0.601 nan 8.190 nan 0.000 0.443 13 V N 4.362 124.335 119.914 0.098 0.000 2.326 13 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 13 V C 0.459 176.656 176.094 0.172 0.000 1.015 13 V CA -0.540 61.822 62.300 0.102 0.000 0.823 13 V CB 1.779 33.649 31.823 0.078 0.000 1.009 13 V HN 1.017 nan 8.190 nan 0.000 0.436 14 T N 0.753 115.385 114.554 0.131 0.000 2.869 14 T HA 0.537 4.887 4.350 -0.000 0.000 0.295 14 T C 0.958 175.712 174.700 0.090 0.000 0.987 14 T CA 0.426 62.601 62.100 0.125 0.000 1.109 14 T CB 1.263 70.211 68.868 0.133 0.000 0.932 14 T HN 1.861 nan 8.240 nan 0.000 0.518 15 G N 1.681 110.530 108.800 0.082 0.000 2.248 15 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.263 15 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.263 15 G C 0.613 175.545 174.900 0.052 0.000 1.082 15 G CA -0.159 44.978 45.100 0.062 0.000 0.863 15 G HN 1.438 nan 8.290 nan 0.000 0.495 16 G N -0.420 108.448 108.800 0.114 0.000 3.233 16 G HA2 0.390 4.350 3.960 -0.000 0.000 0.234 16 G HA3 0.390 4.350 3.960 -0.000 0.000 0.234 16 G C 1.551 176.250 174.900 -0.336 0.000 1.137 16 G CA 1.263 46.305 45.100 -0.098 0.000 0.763 16 G HN 1.470 nan 8.290 nan 0.000 0.549 17 S N -0.146 115.542 115.700 -0.020 0.000 2.470 17 S HA 0.228 4.698 4.470 -0.000 0.000 0.225 17 S C 1.182 175.748 174.600 -0.055 0.000 1.006 17 S CA 0.851 59.057 58.200 0.010 0.000 0.934 17 S CB 0.011 63.303 63.200 0.153 0.000 0.778 17 S HN 0.721 nan 8.310 nan 0.000 0.517 18 S N -1.407 114.259 115.700 -0.056 0.000 2.727 18 S HA 0.708 5.178 4.470 -0.000 0.000 0.278 18 S C 0.655 175.232 174.600 -0.038 0.000 1.186 18 S CA -0.175 57.997 58.200 -0.047 0.000 0.836 18 S CB 0.603 63.791 63.200 -0.020 0.000 1.186 18 S HN 1.628 nan 8.310 nan 0.000 0.499 19 G N 1.167 109.956 108.800 -0.018 0.000 2.582 19 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.288 19 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.288 19 G C 0.795 175.692 174.900 -0.005 0.000 1.247 19 G CA 0.378 45.480 45.100 0.003 0.000 0.972 19 G HN 1.323 nan 8.290 nan 0.000 0.557 20 I N 1.739 122.315 120.570 0.009 0.000 2.264 20 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 20 I C 3.115 179.219 176.117 -0.022 0.000 1.111 20 I CA 1.915 63.217 61.300 0.004 0.000 1.382 20 I CB -0.954 37.058 38.000 0.021 0.000 1.060 20 I HN 0.661 nan 8.210 nan 0.000 0.418 21 G N 1.345 110.127 108.800 -0.030 0.000 2.446 21 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 21 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 21 G C 1.635 176.458 174.900 -0.128 0.000 1.168 21 G CA 0.726 45.790 45.100 -0.059 0.000 0.771 21 G HN 0.268 nan 8.290 nan 0.000 0.551 22 L N 1.288 122.424 121.223 -0.145 0.000 2.141 22 L HA 0.270 4.610 4.340 -0.000 0.000 0.209 22 L C 2.983 179.780 176.870 -0.123 0.000 1.094 22 L CA 1.876 56.596 54.840 -0.200 0.000 0.763 22 L CB -0.706 41.256 42.059 -0.161 0.000 0.908 22 L HN 0.236 nan 8.230 nan 0.000 0.437 23 A N -1.702 121.076 122.820 -0.070 0.000 1.930 23 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 23 A C 2.222 179.774 177.584 -0.052 0.000 1.175 23 A CA 2.030 54.043 52.037 -0.040 0.000 0.627 23 A CB -1.009 17.979 19.000 -0.019 0.000 0.815 23 A HN 0.482 nan 8.150 nan 0.000 0.443 24 T N -0.315 114.201 114.554 -0.064 0.000 2.737 24 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 24 T C 1.905 176.551 174.700 -0.090 0.000 1.038 24 T CA 1.513 63.574 62.100 -0.065 0.000 1.144 24 T CB -0.440 68.400 68.868 -0.048 0.000 0.866 24 T HN 0.148 nan 8.240 nan 0.000 0.434 25 V N 1.701 121.538 119.914 -0.127 0.000 2.287 25 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 25 V C 2.490 178.490 176.094 -0.157 0.000 1.053 25 V CA 1.847 64.052 62.300 -0.158 0.000 1.027 25 V CB -0.679 30.958 31.823 -0.309 0.000 0.646 25 V HN 0.554 nan 8.190 nan 0.000 0.447 26 E N -0.082 120.058 120.200 -0.100 0.000 2.058 26 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 26 E C 2.241 178.788 176.600 -0.088 0.000 0.997 26 E CA 1.447 57.835 56.400 -0.020 0.000 0.801 26 E CB -0.240 29.536 29.700 0.127 0.000 0.746 26 E HN 0.498 nan 8.360 nan 0.000 0.450 27 L N 0.517 121.696 121.223 -0.073 0.000 2.056 27 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 27 L C 2.475 179.268 176.870 -0.128 0.000 1.078 27 L CA 0.807 55.594 54.840 -0.088 0.000 0.749 27 L CB -0.381 41.616 42.059 -0.104 0.000 0.901 27 L HN 0.196 nan 8.230 nan 0.000 0.433 28 L N -0.479 120.663 121.223 -0.134 0.000 2.042 28 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 28 L C 2.525 179.282 176.870 -0.189 0.000 1.076 28 L CA 1.325 56.092 54.840 -0.123 0.000 0.749 28 L CB -0.464 41.539 42.059 -0.093 0.000 0.893 28 L HN 0.265 nan 8.230 nan 0.000 0.432 29 L N -0.710 120.299 121.223 -0.356 0.000 2.056 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 29 L C 2.523 179.072 176.870 -0.534 0.000 1.078 29 L CA 1.204 55.679 54.840 -0.607 0.000 0.749 29 L CB -0.472 40.855 42.059 -1.220 0.000 0.901 29 L HN 0.285 nan 8.230 nan 0.000 0.433 30 E N 0.194 120.171 120.200 -0.371 0.000 2.160 30 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 30 E C 2.012 178.613 176.600 0.001 0.000 0.991 30 E CA 1.097 57.499 56.400 0.003 0.000 0.810 30 E CB -0.122 29.650 29.700 0.121 0.000 0.742 30 E HN 0.482 nan 8.360 nan 0.000 0.466 31 A N 0.059 122.854 122.820 -0.040 0.000 2.235 31 A HA 0.205 4.525 4.320 -0.000 0.000 0.208 31 A C 1.696 179.283 177.584 0.006 0.000 1.172 31 A CA 0.853 52.898 52.037 0.015 0.000 0.786 31 A CB -0.381 18.637 19.000 0.030 0.000 0.804 31 A HN 0.349 nan 8.150 nan 0.000 0.479 32 G N -2.083 106.697 108.800 -0.032 0.000 2.159 32 G HA2 0.055 4.015 3.960 -0.000 0.000 0.256 32 G HA3 0.055 4.015 3.960 -0.000 0.000 0.256 32 G C 0.450 175.335 174.900 -0.025 0.000 0.977 32 G CA 0.353 45.442 45.100 -0.017 0.000 0.652 32 G HN 1.600 nan 8.290 nan 0.000 0.531 33 A N 0.060 122.854 122.820 -0.043 0.000 2.371 33 A HA 0.836 5.156 4.320 -0.000 0.000 0.257 33 A C 0.971 178.536 177.584 -0.032 0.000 1.089 33 A CA 0.854 52.872 52.037 -0.031 0.000 0.794 33 A CB 0.561 19.543 19.000 -0.031 0.000 1.029 33 A HN 2.082 nan 8.150 nan 0.000 0.488 34 A N 1.354 124.168 122.820 -0.010 0.000 2.450 34 A HA 0.526 4.846 4.320 -0.000 0.000 0.255 34 A C -0.199 177.394 177.584 0.015 0.000 1.096 34 A CA -0.081 51.960 52.037 0.007 0.000 0.778 34 A CB -0.128 18.878 19.000 0.009 0.000 1.031 34 A HN 1.195 nan 8.150 nan 0.000 0.494 35 V N 1.690 121.632 119.914 0.046 0.000 2.638 35 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 35 V C 0.248 176.447 176.094 0.175 0.000 1.052 35 V CA -0.260 62.088 62.300 0.080 0.000 0.885 35 V CB 1.530 33.382 31.823 0.049 0.000 0.999 35 V HN 1.254 nan 8.190 nan 0.000 0.424 36 A N 4.974 127.911 122.820 0.194 0.000 2.330 36 A HA 1.031 5.351 4.320 -0.000 0.000 0.327 36 A C -0.941 176.881 177.584 0.396 0.000 1.155 36 A CA -0.460 51.750 52.037 0.289 0.000 0.803 36 A CB 1.164 20.326 19.000 0.270 0.000 1.208 36 A HN 1.220 nan 8.150 nan 0.000 0.477 37 F N 0.337 120.430 119.950 0.237 0.000 2.643 37 F HA 0.775 5.302 4.527 -0.000 0.000 0.314 37 F C -0.412 175.439 175.800 0.086 0.000 1.096 37 F CA -1.195 56.919 58.000 0.189 0.000 0.953 37 F CB 0.826 39.860 39.000 0.058 0.000 1.345 37 F HN 0.896 nan 8.300 nan 0.000 0.468 38 C N 1.464 120.772 119.300 0.012 0.000 3.154 38 C HA 1.063 5.523 4.460 -0.000 0.000 0.312 38 C C -0.575 174.371 174.990 -0.073 0.000 1.349 38 C CA -0.081 58.722 59.018 -0.358 0.000 1.518 38 C CB 0.975 28.137 27.740 -0.963 0.000 1.934 38 C HN 1.847 nan 8.230 nan 0.000 0.462 39 A N 1.013 123.756 122.820 -0.129 0.000 2.566 39 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 39 A C 0.138 177.685 177.584 -0.062 0.000 1.071 39 A CA -0.658 51.362 52.037 -0.029 0.000 0.658 39 A CB 0.716 19.753 19.000 0.062 0.000 1.285 39 A HN 0.917 nan 8.150 nan 0.000 0.427 40 R N -0.410 120.073 120.500 -0.028 0.000 2.090 40 R HA 0.038 4.378 4.340 -0.000 0.000 0.219 40 R C -0.380 175.905 176.300 -0.025 0.000 1.100 40 R CA 0.914 56.996 56.100 -0.029 0.000 0.991 40 R CB 0.018 30.311 30.300 -0.013 0.000 0.893 40 R HN 0.767 nan 8.270 nan 0.000 0.443 41 D N 0.002 120.395 120.400 -0.012 0.000 2.336 41 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 41 D C 1.084 177.376 176.300 -0.013 0.000 1.213 41 D CA 0.036 54.030 54.000 -0.010 0.000 0.870 41 D CB 1.387 42.185 40.800 -0.003 0.000 1.076 41 D HN 0.190 nan 8.370 nan 0.000 0.483 42 G N 3.577 112.365 108.800 -0.021 0.000 2.491 42 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 42 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 42 G C 1.354 176.245 174.900 -0.014 0.000 1.180 42 G CA 0.882 45.966 45.100 -0.027 0.000 0.774 42 G HN 0.561 nan 8.290 nan 0.000 0.562 43 E N 0.462 120.658 120.200 -0.007 0.000 2.110 43 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 43 E C 2.425 179.031 176.600 0.010 0.000 0.988 43 E CA 1.137 57.537 56.400 -0.001 0.000 0.804 43 E CB -0.314 29.385 29.700 -0.003 0.000 0.745 43 E HN 0.471 nan 8.360 nan 0.000 0.458 44 R N -0.455 120.052 120.500 0.013 0.000 2.075 44 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 44 R C 2.516 178.851 176.300 0.058 0.000 1.126 44 R CA 1.312 57.428 56.100 0.026 0.000 0.963 44 R CB -0.372 29.941 30.300 0.022 0.000 0.858 44 R HN 0.355 nan 8.270 nan 0.000 0.435 45 L N 0.642 121.901 121.223 0.061 0.000 2.056 45 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 45 L C 2.073 178.999 176.870 0.093 0.000 1.078 45 L CA 1.350 56.257 54.840 0.111 0.000 0.749 45 L CB -0.131 41.932 42.059 0.006 0.000 0.901 45 L HN 0.081 nan 8.230 nan 0.000 0.433 46 R N 0.436 120.955 120.500 0.032 0.000 2.066 46 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 46 R C 2.317 178.646 176.300 0.049 0.000 1.131 46 R CA 1.426 57.540 56.100 0.023 0.000 0.955 46 R CB -1.666 28.636 30.300 0.003 0.000 0.851 46 R HN 0.497 nan 8.270 nan 0.000 0.432 47 A N 1.613 124.459 122.820 0.043 0.000 1.892 47 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 47 A C 2.442 180.061 177.584 0.059 0.000 1.188 47 A CA 2.318 54.379 52.037 0.039 0.000 0.631 47 A CB -0.775 18.239 19.000 0.024 0.000 0.822 47 A HN 0.375 nan 8.150 nan 0.000 0.447 48 A N -0.650 122.222 122.820 0.087 0.000 1.873 48 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 48 A C 2.053 179.736 177.584 0.165 0.000 1.186 48 A CA 1.795 53.892 52.037 0.100 0.000 0.616 48 A CB -0.646 18.411 19.000 0.094 0.000 0.823 48 A HN 0.666 nan 8.150 nan 0.000 0.442 49 E N -0.169 120.185 120.200 0.257 0.000 2.097 49 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 49 E C 2.214 178.902 176.600 0.147 0.000 1.000 49 E CA 1.542 58.090 56.400 0.248 0.000 0.804 49 E CB -0.163 29.619 29.700 0.136 0.000 0.740 49 E HN 0.604 nan 8.360 nan 0.000 0.454 50 S N -0.189 115.569 115.700 0.097 0.000 2.356 50 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 50 S C 2.115 176.754 174.600 0.065 0.000 1.032 50 S CA 1.410 59.651 58.200 0.068 0.000 1.005 50 S CB -0.344 62.882 63.200 0.044 0.000 0.867 50 S HN 0.418 nan 8.310 nan 0.000 0.449 51 A N 1.424 124.278 122.820 0.058 0.000 1.940 51 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 51 A C 2.283 179.900 177.584 0.056 0.000 1.176 51 A CA 1.603 53.662 52.037 0.037 0.000 0.631 51 A CB -0.887 18.127 19.000 0.024 0.000 0.814 51 A HN 0.596 nan 8.150 nan 0.000 0.446 52 L N -1.063 120.230 121.223 0.117 0.000 2.046 52 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 52 L C 2.864 179.877 176.870 0.238 0.000 1.077 52 L CA 1.471 56.443 54.840 0.220 0.000 0.747 52 L CB -0.446 41.762 42.059 0.247 0.000 0.896 52 L HN 0.344 nan 8.230 nan 0.000 0.432 53 R N -0.357 120.242 120.500 0.165 0.000 2.096 53 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 53 R C 2.274 178.624 176.300 0.082 0.000 1.127 53 R CA 1.248 57.432 56.100 0.140 0.000 0.968 53 R CB -0.323 30.040 30.300 0.105 0.000 0.861 53 R HN 0.534 nan 8.270 nan 0.000 0.440 54 Q N -0.026 119.797 119.800 0.038 0.000 2.119 54 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 54 Q C 2.145 178.100 176.000 -0.075 0.000 0.972 54 Q CA 1.226 57.024 55.803 -0.009 0.000 0.847 54 Q CB -0.113 28.615 28.738 -0.016 0.000 0.903 54 Q HN 0.077 nan 8.270 nan 0.000 0.433 55 R N 0.651 121.064 120.500 -0.146 0.000 2.066 55 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 55 R C -0.049 175.912 176.300 -0.565 0.000 1.131 55 R CA 1.282 57.122 56.100 -0.433 0.000 0.955 55 R CB -0.067 29.846 30.300 -0.644 0.000 0.851 55 R HN 0.066 nan 8.270 nan 0.000 0.432 56 F N 1.885 121.847 119.950 0.021 0.000 2.334 56 F HA 0.448 4.975 4.527 0.000 0.000 0.343 56 F C -2.076 173.741 175.800 0.028 0.000 1.136 56 F CA -3.010 55.004 58.000 0.024 0.000 1.237 56 F CB 0.995 40.012 39.000 0.028 0.000 1.525 56 F HN -0.078 nan 8.300 nan 0.000 0.528 57 P HA 0.165 nan 4.420 nan 0.000 0.264 57 P C 0.984 178.348 177.300 0.106 0.000 1.193 57 P CA 0.835 63.990 63.100 0.093 0.000 0.763 57 P CB 0.858 32.588 31.700 0.051 0.000 0.810 58 G N 1.855 110.711 108.800 0.092 0.000 2.179 58 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 58 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 58 G C 0.493 175.444 174.900 0.086 0.000 0.977 58 G CA -0.013 45.134 45.100 0.079 0.000 0.641 58 G HN 0.859 nan 8.290 nan 0.000 0.533 59 A N 0.040 122.929 122.820 0.116 0.000 2.561 59 A HA 0.521 4.841 4.320 -0.000 0.000 0.234 59 A C 0.843 178.472 177.584 0.075 0.000 1.055 59 A CA 0.654 52.748 52.037 0.094 0.000 0.756 59 A CB 0.125 19.198 19.000 0.122 0.000 0.986 59 A HN 0.570 nan 8.150 nan 0.000 0.505 60 R N 0.680 121.212 120.500 0.053 0.000 2.220 60 R HA 0.434 4.774 4.340 -0.000 0.000 0.340 60 R C -1.141 175.208 176.300 0.080 0.000 1.076 60 R CA -0.226 55.910 56.100 0.059 0.000 0.920 60 R CB 0.432 30.754 30.300 0.038 0.000 1.062 60 R HN 0.488 nan 8.270 nan 0.000 0.469 61 L N 4.705 126.000 121.223 0.120 0.000 2.476 61 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 61 L C -1.811 175.186 176.870 0.213 0.000 0.965 61 L CA -0.745 54.191 54.840 0.160 0.000 0.845 61 L CB 1.475 43.628 42.059 0.157 0.000 1.259 61 L HN 0.433 nan 8.230 nan 0.000 0.403 62 F N 4.894 124.868 119.950 0.041 0.000 2.507 62 F HA 0.887 5.414 4.527 -0.000 0.000 0.325 62 F C -0.653 175.097 175.800 -0.083 0.000 1.116 62 F CA -0.358 57.641 58.000 -0.001 0.000 0.930 62 F CB 1.814 40.814 39.000 0.000 0.000 1.146 62 F HN 0.678 nan 8.300 nan 0.000 0.447 63 A N 3.874 126.111 122.820 -0.972 0.000 2.398 63 A HA 0.719 5.039 4.320 -0.000 0.000 0.301 63 A C -1.311 175.671 177.584 -1.003 0.000 1.041 63 A CA -0.484 50.901 52.037 -1.085 0.000 0.711 63 A CB 1.553 19.911 19.000 -1.071 0.000 1.240 63 A HN 0.827 nan 8.150 nan 0.000 0.420 64 S N 1.600 116.857 115.700 -0.739 0.000 2.546 64 S HA 0.539 5.009 4.470 -0.000 0.000 0.272 64 S C -0.713 173.677 174.600 -0.351 0.000 1.140 64 S CA -0.404 57.534 58.200 -0.436 0.000 0.920 64 S CB 1.325 64.427 63.200 -0.164 0.000 1.083 64 S HN 1.106 nan 8.310 nan 0.000 0.476 65 V N 3.485 123.265 119.914 -0.224 0.000 2.599 65 V HA 0.298 4.418 4.120 -0.000 0.000 0.300 65 V C 0.416 176.398 176.094 -0.187 0.000 1.034 65 V CA 0.188 62.382 62.300 -0.177 0.000 1.115 65 V CB 0.450 32.213 31.823 -0.101 0.000 0.934 65 V HN 0.941 nan 8.190 nan 0.000 0.485 66 C N 5.005 124.180 119.300 -0.208 0.000 2.931 66 C HA 0.366 4.826 4.460 -0.000 0.000 0.370 66 C C -0.945 173.981 174.990 -0.107 0.000 1.071 66 C CA -1.040 57.868 59.018 -0.184 0.000 1.266 66 C CB 1.354 28.874 27.740 -0.367 0.000 1.691 66 C HN 0.944 nan 8.230 nan 0.000 0.511 67 D N 3.002 123.375 120.400 -0.044 0.000 2.347 67 D HA 0.230 4.870 4.640 -0.000 0.000 0.235 67 D C 1.298 177.625 176.300 0.045 0.000 1.149 67 D CA -0.074 53.926 54.000 0.000 0.000 0.850 67 D CB 1.575 42.380 40.800 0.009 0.000 1.061 67 D HN 0.657 nan 8.370 nan 0.000 0.487 68 V N 2.718 122.679 119.914 0.078 0.000 3.241 68 V HA -0.080 4.040 4.120 -0.000 0.000 0.269 68 V C 1.721 178.005 176.094 0.315 0.000 1.151 68 V CA 0.930 63.336 62.300 0.176 0.000 1.158 68 V CB -0.797 31.130 31.823 0.173 0.000 0.764 68 V HN 0.554 nan 8.190 nan 0.000 0.508 69 L N 0.117 121.475 121.223 0.225 0.000 2.554 69 L HA 0.242 4.582 4.340 -0.000 0.000 0.226 69 L C 0.933 177.938 176.870 0.225 0.000 1.137 69 L CA 0.633 55.624 54.840 0.252 0.000 0.863 69 L CB -0.232 41.903 42.059 0.127 0.000 0.985 69 L HN 0.364 nan 8.230 nan 0.000 0.451 70 D N 0.481 120.943 120.400 0.103 0.000 2.427 70 D HA 0.255 4.895 4.640 -0.000 0.000 0.226 70 D C 0.889 177.068 176.300 -0.202 0.000 1.076 70 D CA 0.014 53.989 54.000 -0.042 0.000 0.849 70 D CB 2.077 42.863 40.800 -0.023 0.000 1.052 70 D HN 0.029 nan 8.370 nan 0.000 0.515 71 A N 4.137 126.685 122.820 -0.453 0.000 1.986 71 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 71 A C 1.834 179.272 177.584 -0.242 0.000 1.171 71 A CA 1.090 52.769 52.037 -0.597 0.000 0.640 71 A CB -0.121 18.563 19.000 -0.526 0.000 0.811 71 A HN 0.574 nan 8.150 nan 0.000 0.451 72 L N -0.513 120.622 121.223 -0.147 0.000 2.131 72 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 72 L C 2.622 179.469 176.870 -0.039 0.000 1.087 72 L CA 1.611 56.404 54.840 -0.079 0.000 0.767 72 L CB -1.161 40.863 42.059 -0.058 0.000 0.917 72 L HN 0.454 nan 8.230 nan 0.000 0.441 73 Q N -0.778 119.005 119.800 -0.029 0.000 2.061 73 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 73 Q C 2.260 178.302 176.000 0.071 0.000 0.984 73 Q CA 1.770 57.583 55.803 0.017 0.000 0.846 73 Q CB -0.346 28.395 28.738 0.003 0.000 0.902 73 Q HN 0.349 nan 8.270 nan 0.000 0.421 74 V N 1.063 121.009 119.914 0.054 0.000 2.287 74 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 74 V C 2.378 178.523 176.094 0.084 0.000 1.053 74 V CA 2.130 64.517 62.300 0.146 0.000 1.027 74 V CB -0.725 31.174 31.823 0.127 0.000 0.646 74 V HN 0.348 nan 8.190 nan 0.000 0.447 75 R N 0.367 120.853 120.500 -0.024 0.000 2.080 75 R HA -0.214 4.125 4.340 -0.000 0.000 0.236 75 R C 2.322 178.582 176.300 -0.066 0.000 1.137 75 R CA 1.940 57.988 56.100 -0.086 0.000 0.943 75 R CB -0.522 29.729 30.300 -0.081 0.000 0.846 75 R HN 0.483 nan 8.270 nan 0.000 0.431 76 A N 0.463 123.285 122.820 0.004 0.000 1.902 76 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 76 A C 1.995 179.635 177.584 0.094 0.000 1.181 76 A CA 1.348 53.404 52.037 0.031 0.000 0.623 76 A CB -0.831 18.201 19.000 0.054 0.000 0.818 76 A HN 0.557 nan 8.150 nan 0.000 0.443 77 F N 1.235 121.196 119.950 0.018 0.000 2.126 77 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 77 F C 2.451 178.308 175.800 0.095 0.000 1.096 77 F CA 1.143 59.215 58.000 0.120 0.000 1.255 77 F CB -0.636 38.459 39.000 0.158 0.000 0.997 77 F HN 0.237 nan 8.300 nan 0.000 0.479 78 A N -0.029 122.622 122.820 -0.282 0.000 1.969 78 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 78 A C 2.120 179.463 177.584 -0.401 0.000 1.169 78 A CA 1.628 53.227 52.037 -0.731 0.000 0.635 78 A CB -0.785 17.424 19.000 -1.318 0.000 0.810 78 A HN 0.571 nan 8.150 nan 0.000 0.445 79 E N -0.044 120.004 120.200 -0.253 0.000 2.031 79 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 79 E C 2.357 178.839 176.600 -0.196 0.000 0.994 79 E CA 1.028 57.320 56.400 -0.181 0.000 0.800 79 E CB -0.343 29.287 29.700 -0.117 0.000 0.752 79 E HN 0.596 nan 8.360 nan 0.000 0.447 80 A N 0.965 123.674 122.820 -0.185 0.000 1.940 80 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 80 A C 2.445 179.683 177.584 -0.576 0.000 1.176 80 A CA 1.362 53.214 52.037 -0.309 0.000 0.631 80 A CB -0.938 18.001 19.000 -0.102 0.000 0.814 80 A HN 0.373 nan 8.150 nan 0.000 0.446 81 C N -1.155 117.880 119.300 -0.442 0.000 2.429 81 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 81 C C 2.676 177.528 174.990 -0.231 0.000 1.262 81 C CA 1.221 60.030 59.018 -0.348 0.000 1.733 81 C CB -1.117 26.532 27.740 -0.152 0.000 2.010 81 C HN 0.803 nan 8.230 nan 0.000 0.483 82 E N 0.579 120.677 120.200 -0.171 0.000 2.047 82 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 82 E C 2.309 178.824 176.600 -0.141 0.000 0.987 82 E CA 1.085 57.415 56.400 -0.116 0.000 0.799 82 E CB -0.085 29.556 29.700 -0.097 0.000 0.752 82 E HN 0.504 nan 8.360 nan 0.000 0.449 83 R N -0.511 119.882 120.500 -0.178 0.000 2.120 83 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 83 R C 2.221 178.416 176.300 -0.174 0.000 1.123 83 R CA 1.838 57.843 56.100 -0.159 0.000 0.975 83 R CB -0.103 30.100 30.300 -0.162 0.000 0.866 83 R HN 0.178 nan 8.270 nan 0.000 0.446 84 T N -0.002 114.396 114.554 -0.261 0.000 2.953 84 T HA 0.132 4.482 4.350 -0.000 0.000 0.247 84 T C 1.553 176.165 174.700 -0.147 0.000 1.029 84 T CA 0.663 62.612 62.100 -0.252 0.000 1.144 84 T CB 0.222 68.799 68.868 -0.486 0.000 0.870 84 T HN 0.083 nan 8.240 nan 0.000 0.446 85 L N -0.039 121.101 121.223 -0.138 0.000 2.609 85 L HA 0.426 4.766 4.340 -0.000 0.000 0.230 85 L C 1.237 178.077 176.870 -0.049 0.000 1.087 85 L CA -0.109 54.693 54.840 -0.063 0.000 0.874 85 L CB -0.057 41.984 42.059 -0.030 0.000 1.114 85 L HN 0.467 nan 8.230 nan 0.000 0.488 86 G N -0.440 108.322 108.800 -0.063 0.000 2.603 86 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 86 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 86 G C -0.506 174.376 174.900 -0.030 0.000 1.286 86 G CA -0.873 44.201 45.100 -0.044 0.000 0.871 86 G HN -0.023 nan 8.290 nan 0.000 0.568 87 C N 1.266 120.554 119.300 -0.019 0.000 2.596 87 C HA 0.514 4.974 4.460 -0.000 0.000 0.414 87 C C 1.697 176.695 174.990 0.014 0.000 1.396 87 C CA 0.748 59.766 59.018 0.000 0.000 1.698 87 C CB -0.762 26.975 27.740 -0.005 0.000 2.572 87 C HN 1.735 nan 8.230 nan 0.000 0.604 88 A N 3.771 126.622 122.820 0.052 0.000 2.425 88 A HA 0.448 4.768 4.320 -0.000 0.000 0.249 88 A C 1.009 178.597 177.584 0.007 0.000 1.084 88 A CA 0.446 52.498 52.037 0.025 0.000 0.781 88 A CB 0.308 19.329 19.000 0.035 0.000 1.019 88 A HN 1.243 nan 8.150 nan 0.000 0.490 89 S N 1.061 116.749 115.700 -0.019 0.000 2.649 89 S HA 0.371 4.841 4.470 -0.000 0.000 0.246 89 S C 0.098 174.682 174.600 -0.027 0.000 1.057 89 S CA -0.036 58.154 58.200 -0.017 0.000 1.051 89 S CB -0.149 63.043 63.200 -0.013 0.000 1.018 89 S HN 0.533 nan 8.310 nan 0.000 0.569 90 I N 2.134 122.675 120.570 -0.048 0.000 2.498 90 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 90 I C -1.683 174.376 176.117 -0.097 0.000 1.032 90 I CA -1.014 60.255 61.300 -0.052 0.000 1.073 90 I CB 2.314 40.292 38.000 -0.037 0.000 1.251 90 I HN 0.168 nan 8.210 nan 0.000 0.426 91 L N 8.210 129.385 121.223 -0.081 0.000 2.381 91 L HA 0.701 5.041 4.340 -0.000 0.000 0.274 91 L C -1.378 175.465 176.870 -0.045 0.000 0.988 91 L CA -0.445 54.326 54.840 -0.115 0.000 0.824 91 L CB 1.898 43.887 42.059 -0.117 0.000 1.263 91 L HN 0.292 nan 8.230 nan 0.000 0.410 92 V N 4.823 124.715 119.914 -0.036 0.000 2.483 92 V HA 0.550 4.670 4.120 -0.000 0.000 0.297 92 V C -0.739 175.370 176.094 0.024 0.000 1.027 92 V CA -0.731 61.569 62.300 -0.001 0.000 0.855 92 V CB 1.708 33.531 31.823 -0.001 0.000 0.995 92 V HN 0.761 nan 8.190 nan 0.000 0.424 93 N N 3.607 122.328 118.700 0.036 0.000 2.501 93 N HA 0.260 5.000 4.740 -0.000 0.000 0.245 93 N C -0.625 174.911 175.510 0.042 0.000 0.974 93 N CA -0.387 52.695 53.050 0.054 0.000 0.941 93 N CB 1.387 39.914 38.487 0.066 0.000 1.122 93 N HN 0.627 nan 8.380 nan 0.000 0.507 94 N N 1.134 119.860 118.700 0.043 0.000 2.444 94 N HA 0.230 4.970 4.740 -0.000 0.000 0.271 94 N C -0.475 175.056 175.510 0.034 0.000 1.069 94 N CA -0.422 52.649 53.050 0.034 0.000 0.965 94 N CB 0.811 39.315 38.487 0.028 0.000 1.092 94 N HN 0.523 nan 8.380 nan 0.000 0.476 95 A N 2.891 125.727 122.820 0.027 0.000 2.537 95 A HA 0.285 4.605 4.320 -0.000 0.000 0.260 95 A C 1.574 179.171 177.584 0.022 0.000 1.082 95 A CA 0.385 52.435 52.037 0.021 0.000 0.765 95 A CB -0.683 18.327 19.000 0.017 0.000 1.019 95 A HN 0.875 nan 8.150 nan 0.000 0.507 96 G N 1.151 109.965 108.800 0.024 0.000 2.719 96 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 96 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 96 G C 0.683 175.590 174.900 0.012 0.000 1.234 96 G CA 2.024 47.137 45.100 0.022 0.000 0.788 96 G HN 1.110 nan 8.290 nan 0.000 0.619 97 Q N -3.197 116.606 119.800 0.005 0.000 3.011 97 Q HA 0.497 4.837 4.340 -0.000 0.000 0.299 97 Q C -0.579 175.412 176.000 -0.015 0.000 0.891 97 Q CA 0.181 55.981 55.803 -0.006 0.000 0.792 97 Q CB 0.142 28.871 28.738 -0.016 0.000 1.601 97 Q HN 0.596 nan 8.270 nan 0.000 0.462 98 G N 0.957 109.742 108.800 -0.026 0.000 2.412 98 G HA2 0.630 4.590 3.960 -0.000 0.000 0.318 98 G HA3 0.630 4.590 3.960 -0.000 0.000 0.318 98 G C -1.216 173.653 174.900 -0.053 0.000 1.146 98 G CA -0.495 44.585 45.100 -0.034 0.000 0.882 98 G HN 0.508 nan 8.290 nan 0.000 0.501 99 R N 1.316 121.779 120.500 -0.061 0.000 2.387 99 R HA 0.475 4.815 4.340 -0.000 0.000 0.314 99 R C -1.236 175.020 176.300 -0.073 0.000 0.958 99 R CA -0.543 55.510 56.100 -0.078 0.000 0.846 99 R CB 1.683 31.919 30.300 -0.106 0.000 1.147 99 R HN 0.274 nan 8.270 nan 0.000 0.447 100 V N 4.817 124.694 119.914 -0.062 0.000 2.334 100 V HA 0.341 4.461 4.120 -0.000 0.000 0.267 100 V C -0.616 175.470 176.094 -0.014 0.000 1.040 100 V CA 0.044 62.328 62.300 -0.027 0.000 0.866 100 V CB 0.705 32.506 31.823 -0.038 0.000 1.019 100 V HN 0.980 nan 8.190 nan 0.000 0.468 101 S N 2.233 117.932 115.700 -0.001 0.000 2.597 101 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 101 S C -0.381 174.211 174.600 -0.012 0.000 1.132 101 S CA -0.370 57.832 58.200 0.004 0.000 0.835 101 S CB 1.651 64.807 63.200 -0.074 0.000 1.092 101 S HN 0.794 nan 8.310 nan 0.000 0.457 102 T N -0.448 114.106 114.554 -0.000 0.000 2.771 102 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 102 T C 0.915 175.646 174.700 0.052 0.000 1.005 102 T CA -0.279 61.814 62.100 -0.013 0.000 0.944 102 T CB -0.062 68.789 68.868 -0.027 0.000 1.147 102 T HN 0.749 nan 8.240 nan 0.000 0.534 103 F N 1.080 121.037 119.950 0.011 0.000 2.113 103 F HA 0.105 4.632 4.527 -0.000 0.000 0.297 103 F C 2.674 178.534 175.800 0.101 0.000 1.103 103 F CA 1.717 59.781 58.000 0.106 0.000 1.248 103 F CB -0.953 38.123 39.000 0.126 0.000 0.999 103 F HN 0.676 nan 8.300 nan 0.000 0.475 104 A N -0.108 122.890 122.820 0.296 0.000 1.978 104 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 104 A C 1.996 179.602 177.584 0.037 0.000 1.170 104 A CA 1.969 54.114 52.037 0.179 0.000 0.636 104 A CB -0.811 18.288 19.000 0.165 0.000 0.810 104 A HN 0.611 nan 8.150 nan 0.000 0.448 105 E N -0.651 119.555 120.200 0.010 0.000 2.442 105 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 105 E C -0.261 176.289 176.600 -0.083 0.000 1.030 105 E CA 0.337 56.724 56.400 -0.022 0.000 0.869 105 E CB 0.122 29.821 29.700 -0.002 0.000 0.857 105 E HN 0.423 nan 8.360 nan 0.000 0.505 106 T N 2.163 116.625 114.554 -0.153 0.000 2.727 106 T HA 0.129 4.479 4.350 -0.000 0.000 0.298 106 T C 0.282 174.914 174.700 -0.113 0.000 0.942 106 T CA -0.465 61.489 62.100 -0.244 0.000 0.997 106 T CB 0.981 69.521 68.868 -0.547 0.000 0.917 106 T HN 0.122 nan 8.240 nan 0.000 0.487 107 T N 0.707 115.226 114.554 -0.059 0.000 2.788 107 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 107 T C 0.956 175.743 174.700 0.146 0.000 1.007 107 T CA -0.734 61.382 62.100 0.027 0.000 1.005 107 T CB 0.724 69.597 68.868 0.009 0.000 1.012 107 T HN 0.288 nan 8.240 nan 0.000 0.530 108 D N 0.236 120.719 120.400 0.138 0.000 2.104 108 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 108 D C 1.930 178.328 176.300 0.163 0.000 0.994 108 D CA 1.748 55.848 54.000 0.166 0.000 0.830 108 D CB -0.421 40.420 40.800 0.070 0.000 0.959 108 D HN 0.887 nan 8.370 nan 0.000 0.452 109 E N 1.023 121.277 120.200 0.090 0.000 2.049 109 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 109 E C 1.893 178.531 176.600 0.064 0.000 1.007 109 E CA 1.881 58.320 56.400 0.066 0.000 0.809 109 E CB -0.428 29.293 29.700 0.035 0.000 0.749 109 E HN 0.163 nan 8.360 nan 0.000 0.450 110 A N -0.044 122.791 122.820 0.024 0.000 1.883 110 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 110 A C 2.193 179.756 177.584 -0.035 0.000 1.186 110 A CA 1.693 53.701 52.037 -0.049 0.000 0.624 110 A CB -1.428 17.486 19.000 -0.143 0.000 0.822 110 A HN 0.595 nan 8.150 nan 0.000 0.444 111 W N 0.411 121.697 121.300 -0.024 0.000 2.335 111 W HA -0.178 4.482 4.660 0.000 0.000 0.311 111 W C 2.944 179.473 176.519 0.016 0.000 1.213 111 W CA 1.789 59.127 57.345 -0.013 0.000 1.274 111 W CB -0.292 29.147 29.460 -0.036 0.000 1.148 111 W HN 0.298 nan 8.180 nan 0.000 0.498 112 S N 0.057 115.914 115.700 0.262 0.000 2.356 112 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 112 S C 1.653 176.347 174.600 0.156 0.000 1.032 112 S CA 1.824 60.133 58.200 0.181 0.000 1.005 112 S CB -0.693 62.582 63.200 0.125 0.000 0.867 112 S HN 0.535 nan 8.310 nan 0.000 0.449 113 E N 1.286 121.554 120.200 0.113 0.000 2.106 113 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 113 E C 1.875 178.535 176.600 0.101 0.000 0.984 113 E CA 1.289 57.747 56.400 0.096 0.000 0.806 113 E CB -0.240 29.493 29.700 0.056 0.000 0.750 113 E HN 0.370 nan 8.360 nan 0.000 0.458 114 E N 1.621 121.867 120.200 0.077 0.000 2.051 114 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 114 E C 2.127 178.815 176.600 0.146 0.000 0.991 114 E CA 1.241 57.676 56.400 0.059 0.000 0.799 114 E CB -0.311 29.363 29.700 -0.044 0.000 0.748 114 E HN 0.369 nan 8.360 nan 0.000 0.449 115 L N 0.380 121.736 121.223 0.222 0.000 2.012 115 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 115 L C 2.668 179.722 176.870 0.307 0.000 1.073 115 L CA 1.432 56.456 54.840 0.305 0.000 0.748 115 L CB -0.648 41.560 42.059 0.248 0.000 0.891 115 L HN 0.224 nan 8.230 nan 0.000 0.431 116 Q N -0.216 119.745 119.800 0.267 0.000 2.050 116 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 116 Q C 2.276 178.497 176.000 0.369 0.000 0.980 116 Q CA 1.495 57.537 55.803 0.399 0.000 0.840 116 Q CB -0.776 28.170 28.738 0.347 0.000 0.898 116 Q HN 0.397 nan 8.270 nan 0.000 0.424 117 L N 1.373 122.733 121.223 0.229 0.000 1.990 117 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 117 L C 2.073 179.020 176.870 0.129 0.000 1.072 117 L CA 1.979 56.917 54.840 0.162 0.000 0.755 117 L CB -0.374 41.745 42.059 0.100 0.000 0.889 117 L HN -0.019 nan 8.230 nan 0.000 0.432 118 K N -1.011 119.450 120.400 0.102 0.000 2.103 118 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 118 K C 2.145 178.682 176.600 -0.104 0.000 1.052 118 K CA 1.514 57.796 56.287 -0.008 0.000 0.945 118 K CB -0.459 32.013 32.500 -0.047 0.000 0.722 118 K HN 0.339 nan 8.250 nan 0.000 0.443 119 F N -0.322 119.569 119.950 -0.098 0.000 2.149 119 F HA -0.049 4.478 4.527 0.000 0.000 0.294 119 F C 1.967 177.568 175.800 -0.331 0.000 1.095 119 F CA 0.998 58.843 58.000 -0.259 0.000 1.276 119 F CB -0.259 38.477 39.000 -0.440 0.000 1.023 119 F HN -0.115 nan 8.300 nan 0.000 0.480 120 F N -0.174 119.818 119.950 0.070 0.000 2.416 120 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 120 F C 2.657 178.390 175.800 -0.111 0.000 1.099 120 F CA 0.909 58.797 58.000 -0.186 0.000 1.427 120 F CB -1.170 37.601 39.000 -0.381 0.000 1.079 120 F HN -0.075 nan 8.300 nan 0.000 0.536 121 S N -0.858 114.928 115.700 0.142 0.000 2.469 121 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 121 S C 1.750 176.420 174.600 0.116 0.000 0.998 121 S CA 1.234 59.514 58.200 0.134 0.000 0.957 121 S CB -0.817 62.442 63.200 0.098 0.000 0.764 121 S HN 0.156 nan 8.310 nan 0.000 0.514 122 V N 0.924 120.880 119.914 0.071 0.000 2.690 122 V HA 0.205 4.325 4.120 -0.000 0.000 0.240 122 V C 2.302 178.476 176.094 0.134 0.000 1.078 122 V CA 0.673 63.022 62.300 0.081 0.000 1.102 122 V CB -0.456 31.373 31.823 0.011 0.000 0.800 122 V HN 0.396 nan 8.190 nan 0.000 0.479 123 I N 0.156 120.785 120.570 0.099 0.000 2.163 123 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 123 I C 2.459 178.748 176.117 0.287 0.000 1.085 123 I CA 2.079 63.472 61.300 0.156 0.000 1.347 123 I CB -0.476 37.567 38.000 0.072 0.000 1.044 123 I HN 0.426 nan 8.210 nan 0.000 0.408 124 H N 0.024 119.263 119.070 0.282 0.000 2.293 124 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 124 H C -0.491 174.975 175.328 0.230 0.000 1.082 124 H CA 1.270 57.462 56.048 0.241 0.000 1.308 124 H CB -1.224 28.675 29.762 0.228 0.000 1.375 124 H HN 0.270 nan 8.280 nan 0.000 0.495 125 P HA -0.141 nan 4.420 nan 0.000 0.216 125 P C 1.646 179.198 177.300 0.419 0.000 1.153 125 P CA 0.878 64.247 63.100 0.449 0.000 0.848 125 P CB 0.059 31.986 31.700 0.377 0.000 0.787 126 V N 0.263 120.357 119.914 0.299 0.000 2.255 126 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 126 V C 2.682 178.885 176.094 0.183 0.000 1.051 126 V CA 2.034 64.479 62.300 0.242 0.000 1.018 126 V CB -0.975 31.005 31.823 0.261 0.000 0.641 126 V HN 0.074 nan 8.190 nan 0.000 0.445 127 R N -0.176 120.440 120.500 0.193 0.000 2.096 127 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 127 R C 2.241 178.579 176.300 0.063 0.000 1.127 127 R CA 1.578 57.754 56.100 0.127 0.000 0.968 127 R CB -0.357 30.047 30.300 0.173 0.000 0.861 127 R HN 0.519 nan 8.270 nan 0.000 0.440 128 A N -0.208 122.655 122.820 0.071 0.000 1.897 128 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 128 A C 1.692 179.144 177.584 -0.220 0.000 1.181 128 A CA 0.979 52.954 52.037 -0.103 0.000 0.620 128 A CB -0.357 18.545 19.000 -0.164 0.000 0.821 128 A HN 0.354 nan 8.150 nan 0.000 0.443 129 F N -1.408 118.551 119.950 0.016 0.000 2.619 129 F HA 0.135 4.662 4.527 -0.000 0.000 0.293 129 F C 1.765 177.529 175.800 -0.060 0.000 1.119 129 F CA 0.180 58.169 58.000 -0.018 0.000 1.445 129 F CB -0.112 38.892 39.000 0.007 0.000 1.119 129 F HN 0.174 nan 8.300 nan 0.000 0.573 130 L N 1.788 123.045 121.223 0.056 0.000 2.051 130 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 130 L C -0.744 176.071 176.870 -0.091 0.000 1.076 130 L CA 2.390 57.168 54.840 -0.104 0.000 0.758 130 L CB -1.743 40.152 42.059 -0.274 0.000 0.890 130 L HN -0.065 nan 8.230 nan 0.000 0.433 131 P HA -0.184 nan 4.420 nan 0.000 0.216 131 P C 1.504 178.783 177.300 -0.035 0.000 1.150 131 P CA 1.456 64.521 63.100 -0.059 0.000 0.837 131 P CB -0.036 31.628 31.700 -0.060 0.000 0.786 132 Q N -0.740 119.058 119.800 -0.003 0.000 2.016 132 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 132 Q C 2.249 178.259 176.000 0.016 0.000 0.978 132 Q CA 1.161 56.979 55.803 0.024 0.000 0.833 132 Q CB -0.765 28.030 28.738 0.095 0.000 0.895 132 Q HN 0.255 nan 8.270 nan 0.000 0.427 133 L N 0.813 122.049 121.223 0.022 0.000 2.042 133 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 133 L C 1.870 178.726 176.870 -0.023 0.000 1.076 133 L CA 1.293 56.132 54.840 -0.002 0.000 0.749 133 L CB -0.397 41.656 42.059 -0.010 0.000 0.893 133 L HN 0.263 nan 8.230 nan 0.000 0.432 134 E N -0.753 119.420 120.200 -0.045 0.000 2.511 134 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 134 E C 1.784 178.368 176.600 -0.027 0.000 1.066 134 E CA 0.294 56.668 56.400 -0.043 0.000 0.871 134 E CB 0.129 29.789 29.700 -0.068 0.000 0.863 134 E HN 0.315 nan 8.360 nan 0.000 0.520 135 S N 0.110 115.797 115.700 -0.022 0.000 2.548 135 S HA 0.123 4.593 4.470 -0.000 0.000 0.215 135 S C 0.504 175.096 174.600 -0.013 0.000 0.976 135 S CA 0.015 58.205 58.200 -0.017 0.000 0.908 135 S CB 0.350 63.540 63.200 -0.017 0.000 0.781 135 S HN 0.063 nan 8.310 nan 0.000 0.519 136 R N 1.275 121.769 120.500 -0.011 0.000 2.637 136 R HA 0.670 5.010 4.340 -0.000 0.000 0.291 136 R C -0.317 175.978 176.300 -0.009 0.000 0.963 136 R CA -0.498 55.596 56.100 -0.009 0.000 0.901 136 R CB 1.326 31.621 30.300 -0.008 0.000 1.160 136 R HN 0.177 nan 8.270 nan 0.000 0.457 137 A N 1.177 123.992 122.820 -0.009 0.000 2.332 137 A HA 0.260 4.580 4.320 -0.000 0.000 0.258 137 A C -0.116 177.462 177.584 -0.010 0.000 1.087 137 A CA -0.058 51.974 52.037 -0.009 0.000 0.802 137 A CB 0.149 19.145 19.000 -0.008 0.000 1.042 137 A HN 0.874 nan 8.150 nan 0.000 0.489 138 D N -1.388 119.006 120.400 -0.011 0.000 2.772 138 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 138 D C 0.270 176.560 176.300 -0.016 0.000 1.143 138 D CA 1.217 55.208 54.000 -0.016 0.000 0.700 138 D CB -1.754 39.035 40.800 -0.018 0.000 1.076 138 D HN 1.004 nan 8.370 nan 0.000 0.430 139 A N 0.090 122.903 122.820 -0.011 0.000 2.363 139 A HA 0.711 5.031 4.320 -0.000 0.000 0.270 139 A C 0.414 177.995 177.584 -0.004 0.000 1.121 139 A CA 0.488 52.520 52.037 -0.008 0.000 0.800 139 A CB 1.283 20.280 19.000 -0.005 0.000 1.052 139 A HN 0.612 nan 8.150 nan 0.000 0.493 140 A N 2.258 125.075 122.820 -0.005 0.000 2.520 140 A HA 0.700 5.020 4.320 -0.000 0.000 0.298 140 A C -0.877 176.710 177.584 0.005 0.000 1.051 140 A CA -0.414 51.621 52.037 -0.002 0.000 0.690 140 A CB 0.939 19.924 19.000 -0.025 0.000 1.281 140 A HN 0.740 nan 8.150 nan 0.000 0.402 141 I N 1.632 122.217 120.570 0.026 0.000 2.441 141 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 141 I C -0.830 175.292 176.117 0.008 0.000 0.994 141 I CA -1.073 60.246 61.300 0.032 0.000 1.144 141 I CB 2.027 40.081 38.000 0.090 0.000 1.314 141 I HN 0.330 nan 8.210 nan 0.000 0.445 142 V N 4.538 124.452 119.914 0.001 0.000 2.540 142 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 142 V C -0.543 175.552 176.094 0.002 0.000 1.035 142 V CA -0.583 61.709 62.300 -0.013 0.000 0.873 142 V CB 1.758 33.577 31.823 -0.007 0.000 0.992 142 V HN 0.804 nan 8.190 nan 0.000 0.428 143 C N 4.615 123.911 119.300 -0.008 0.000 2.264 143 C HA 0.539 4.999 4.460 -0.000 0.000 0.324 143 C C 0.461 175.470 174.990 0.032 0.000 1.267 143 C CA -0.842 58.186 59.018 0.017 0.000 1.618 143 C CB 0.784 28.536 27.740 0.021 0.000 2.278 143 C HN 0.674 nan 8.230 nan 0.000 0.499 144 V N 5.534 125.469 119.914 0.035 0.000 2.521 144 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 144 V C 0.354 176.478 176.094 0.051 0.000 1.034 144 V CA 0.642 62.970 62.300 0.046 0.000 1.045 144 V CB 0.270 32.115 31.823 0.037 0.000 0.974 144 V HN 0.895 nan 8.190 nan 0.000 0.480 145 N N 2.252 120.997 118.700 0.074 0.000 3.102 145 N HA 0.511 5.251 4.740 -0.000 0.000 0.299 145 N C -1.070 174.467 175.510 0.046 0.000 1.482 145 N CA -0.423 52.659 53.050 0.053 0.000 0.785 145 N CB 2.442 40.969 38.487 0.067 0.000 1.680 145 N HN 0.610 nan 8.380 nan 0.000 0.594 146 S N 0.003 115.715 115.700 0.020 0.000 2.568 146 S HA 0.385 4.855 4.470 -0.000 0.000 0.293 146 S C 0.826 175.427 174.600 0.002 0.000 1.089 146 S CA -0.542 57.672 58.200 0.024 0.000 0.945 146 S CB 0.925 64.141 63.200 0.028 0.000 1.077 146 S HN 0.462 nan 8.310 nan 0.000 0.485 147 L N 4.546 125.777 121.223 0.013 0.000 2.261 147 L HA 0.055 4.395 4.340 -0.000 0.000 0.216 147 L C 1.833 178.698 176.870 -0.007 0.000 1.114 147 L CA 1.652 56.492 54.840 -0.001 0.000 0.777 147 L CB -0.847 41.222 42.059 0.016 0.000 0.910 147 L HN 0.854 nan 8.230 nan 0.000 0.440 148 L N -0.628 120.599 121.223 0.007 0.000 2.197 148 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 148 L C 2.614 179.478 176.870 -0.010 0.000 1.095 148 L CA 1.170 56.016 54.840 0.009 0.000 0.764 148 L CB -1.069 41.002 42.059 0.019 0.000 0.897 148 L HN 0.427 nan 8.230 nan 0.000 0.436 149 A N -0.224 122.575 122.820 -0.035 0.000 2.019 149 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 149 A C 2.352 179.895 177.584 -0.068 0.000 1.164 149 A CA 2.058 54.059 52.037 -0.060 0.000 0.644 149 A CB -0.322 18.612 19.000 -0.110 0.000 0.805 149 A HN 0.551 nan 8.150 nan 0.000 0.449 150 S N -2.981 112.675 115.700 -0.073 0.000 2.559 150 S HA 0.289 4.759 4.470 -0.000 0.000 0.226 150 S C 0.459 175.026 174.600 -0.054 0.000 1.030 150 S CA 0.079 58.229 58.200 -0.083 0.000 0.956 150 S CB 0.173 63.300 63.200 -0.121 0.000 0.900 150 S HN 0.517 nan 8.310 nan 0.000 0.510 151 Q N 2.154 121.939 119.800 -0.025 0.000 3.412 151 Q HA 0.353 4.693 4.340 -0.000 0.000 0.219 151 Q C -3.053 172.954 176.000 0.012 0.000 0.913 151 Q CA -1.886 53.915 55.803 -0.003 0.000 0.722 151 Q CB 1.730 30.473 28.738 0.007 0.000 1.385 151 Q HN 0.199 nan 8.270 nan 0.000 0.461 152 P HA 0.112 nan 4.420 nan 0.000 0.272 152 P C -0.640 176.682 177.300 0.035 0.000 1.230 152 P CA 0.032 63.149 63.100 0.029 0.000 0.788 152 P CB 1.060 32.782 31.700 0.036 0.000 0.949 153 E N 1.783 122.009 120.200 0.045 0.000 2.227 153 E HA 0.276 4.626 4.350 -0.000 0.000 0.268 153 E C -1.891 174.737 176.600 0.046 0.000 0.907 153 E CA -2.128 54.306 56.400 0.056 0.000 0.786 153 E CB 0.995 30.744 29.700 0.082 0.000 1.191 153 E HN 0.224 nan 8.360 nan 0.000 0.411 154 P HA -0.069 nan 4.420 nan 0.000 0.220 154 P C 0.307 177.491 177.300 -0.192 0.000 1.148 154 P CA 1.236 64.291 63.100 -0.076 0.000 0.803 154 P CB 0.174 31.808 31.700 -0.111 0.000 0.782 155 H N -2.047 117.043 119.070 0.033 0.000 2.505 155 H HA 0.304 4.860 4.556 0.000 0.000 0.289 155 H C 0.651 175.975 175.328 -0.007 0.000 1.052 155 H CA 0.203 56.260 56.048 0.016 0.000 1.156 155 H CB -0.052 29.720 29.762 0.017 0.000 1.507 155 H HN -0.044 nan 8.280 nan 0.000 0.548 156 M N 0.320 119.957 119.600 0.062 0.000 3.114 156 M HA 0.133 4.613 4.480 -0.000 0.000 0.386 156 M C 0.728 177.019 176.300 -0.015 0.000 1.417 156 M CA 0.039 55.349 55.300 0.017 0.000 0.785 156 M CB 0.516 33.137 32.600 0.035 0.000 1.413 156 M HN 0.088 nan 8.290 nan 0.000 0.498 157 V N 0.779 120.675 119.914 -0.029 0.000 2.261 157 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 157 V C 2.527 178.582 176.094 -0.064 0.000 1.047 157 V CA 2.553 64.859 62.300 0.011 0.000 1.015 157 V CB -0.752 31.129 31.823 0.097 0.000 0.642 157 V HN 0.624 nan 8.190 nan 0.000 0.446 158 A N -0.755 121.845 122.820 -0.367 0.000 1.898 158 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 158 A C 2.475 179.926 177.584 -0.222 0.000 1.181 158 A CA 2.478 54.086 52.037 -0.715 0.000 0.620 158 A CB -0.945 17.340 19.000 -1.192 0.000 0.819 158 A HN 0.482 nan 8.150 nan 0.000 0.442 159 T N -1.110 113.354 114.554 -0.150 0.000 2.821 159 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 159 T C 2.133 176.831 174.700 -0.003 0.000 1.046 159 T CA 1.999 64.066 62.100 -0.055 0.000 1.139 159 T CB -0.384 68.453 68.868 -0.051 0.000 0.871 159 T HN 0.414 nan 8.240 nan 0.000 0.454 160 S N 1.041 116.746 115.700 0.009 0.000 2.359 160 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 160 S C 2.476 177.115 174.600 0.066 0.000 1.035 160 S CA 1.256 59.477 58.200 0.035 0.000 1.018 160 S CB -0.742 62.485 63.200 0.044 0.000 0.876 160 S HN 0.710 nan 8.310 nan 0.000 0.448 161 A N 1.481 124.378 122.820 0.130 0.000 1.898 161 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 161 A C 2.361 180.062 177.584 0.195 0.000 1.181 161 A CA 1.687 53.843 52.037 0.200 0.000 0.620 161 A CB -1.107 18.118 19.000 0.374 0.000 0.819 161 A HN 0.519 nan 8.150 nan 0.000 0.442 162 A N -0.357 122.580 122.820 0.195 0.000 1.933 162 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 162 A C 2.200 179.778 177.584 -0.009 0.000 1.175 162 A CA 1.397 53.540 52.037 0.176 0.000 0.628 162 A CB -0.425 18.672 19.000 0.163 0.000 0.814 162 A HN 0.434 nan 8.150 nan 0.000 0.444 163 R N -0.285 120.204 120.500 -0.018 0.000 2.092 163 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 163 R C 2.435 178.686 176.300 -0.083 0.000 1.119 163 R CA 1.333 57.390 56.100 -0.071 0.000 0.970 163 R CB -1.121 29.156 30.300 -0.038 0.000 0.864 163 R HN 0.522 nan 8.270 nan 0.000 0.440 164 A N 1.075 123.878 122.820 -0.028 0.000 1.883 164 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 164 A C 2.487 180.062 177.584 -0.015 0.000 1.186 164 A CA 1.964 53.987 52.037 -0.023 0.000 0.624 164 A CB -1.248 17.763 19.000 0.019 0.000 0.822 164 A HN 0.421 nan 8.150 nan 0.000 0.444 165 G N -0.643 108.184 108.800 0.045 0.000 2.476 165 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 165 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 165 G C 1.505 176.338 174.900 -0.113 0.000 1.164 165 G CA 1.401 46.596 45.100 0.159 0.000 0.768 165 G HN 0.364 nan 8.290 nan 0.000 0.560 166 V N 0.639 120.298 119.914 -0.425 0.000 2.548 166 V HA -0.083 4.037 4.120 -0.000 0.000 0.249 166 V C 2.632 178.641 176.094 -0.141 0.000 1.055 166 V CA 2.090 64.129 62.300 -0.433 0.000 1.065 166 V CB -0.253 31.289 31.823 -0.468 0.000 0.681 166 V HN 0.454 nan 8.190 nan 0.000 0.462 167 K N 0.630 120.972 120.400 -0.096 0.000 2.057 167 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 167 K C 2.181 178.787 176.600 0.011 0.000 1.050 167 K CA 1.618 57.879 56.287 -0.044 0.000 0.935 167 K CB -0.280 32.099 32.500 -0.202 0.000 0.715 167 K HN 0.470 nan 8.250 nan 0.000 0.439 168 N N 1.161 119.854 118.700 -0.013 0.000 2.120 168 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 168 N C 1.911 177.432 175.510 0.020 0.000 1.024 168 N CA 1.148 54.204 53.050 0.010 0.000 0.852 168 N CB -0.108 38.392 38.487 0.021 0.000 1.003 168 N HN 0.208 nan 8.380 nan 0.000 0.424 169 L N 1.378 122.612 121.223 0.018 0.000 2.046 169 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 169 L C 2.375 179.241 176.870 -0.006 0.000 1.077 169 L CA 1.222 56.072 54.840 0.017 0.000 0.747 169 L CB -0.871 41.201 42.059 0.021 0.000 0.896 169 L HN -0.052 nan 8.230 nan 0.000 0.432 170 V N 0.213 120.137 119.914 0.017 0.000 2.324 170 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 170 V C 2.837 178.929 176.094 -0.004 0.000 1.060 170 V CA 2.111 64.421 62.300 0.016 0.000 1.042 170 V CB -0.836 31.030 31.823 0.071 0.000 0.650 170 V HN 0.574 nan 8.190 nan 0.000 0.450 171 R N 0.914 121.433 120.500 0.033 0.000 2.083 171 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 171 R C 2.362 178.656 176.300 -0.009 0.000 1.137 171 R CA 2.376 58.488 56.100 0.019 0.000 0.951 171 R CB -1.108 29.209 30.300 0.028 0.000 0.851 171 R HN 0.475 nan 8.270 nan 0.000 0.434 172 S N 0.291 115.970 115.700 -0.036 0.000 2.368 172 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 172 S C 1.932 176.439 174.600 -0.156 0.000 1.030 172 S CA 1.775 59.938 58.200 -0.062 0.000 0.999 172 S CB -0.239 62.925 63.200 -0.059 0.000 0.844 172 S HN 0.348 nan 8.310 nan 0.000 0.459 173 M N 1.052 120.488 119.600 -0.273 0.000 2.117 173 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 173 M C 2.528 178.454 176.300 -0.622 0.000 1.065 173 M CA 1.396 56.269 55.300 -0.712 0.000 1.114 173 M CB -0.599 31.704 32.600 -0.496 0.000 1.361 173 M HN 0.398 nan 8.290 nan 0.000 0.408 174 A N 0.086 122.770 122.820 -0.227 0.000 1.902 174 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 174 A C 2.022 179.557 177.584 -0.081 0.000 1.181 174 A CA 1.419 53.392 52.037 -0.106 0.000 0.623 174 A CB -0.997 17.975 19.000 -0.048 0.000 0.818 174 A HN 0.521 nan 8.150 nan 0.000 0.443 175 F N 0.417 120.271 119.950 -0.160 0.000 2.146 175 F HA -0.120 4.407 4.527 0.000 0.000 0.298 175 F C 2.255 177.992 175.800 -0.104 0.000 1.096 175 F CA 2.097 60.031 58.000 -0.109 0.000 1.275 175 F CB -0.057 38.891 39.000 -0.088 0.000 1.008 175 F HN 0.405 nan 8.300 nan 0.000 0.480 176 E N -0.538 119.669 120.200 0.011 0.000 2.072 176 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 176 E C 1.920 178.576 176.600 0.093 0.000 0.982 176 E CA 1.294 57.697 56.400 0.006 0.000 0.803 176 E CB -0.194 29.451 29.700 -0.091 0.000 0.755 176 E HN 0.396 nan 8.360 nan 0.000 0.453 177 F N 0.288 120.240 119.950 0.004 0.000 2.710 177 F HA 0.272 4.799 4.527 -0.000 0.000 0.298 177 F C 2.092 177.858 175.800 -0.058 0.000 1.137 177 F CA 0.302 58.293 58.000 -0.015 0.000 1.444 177 F CB -1.064 37.940 39.000 0.007 0.000 1.111 177 F HN 0.057 nan 8.300 nan 0.000 0.580 178 A N 1.264 124.100 122.820 0.027 0.000 1.948 178 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 178 A C 0.043 177.594 177.584 -0.054 0.000 1.177 178 A CA 1.706 53.707 52.037 -0.059 0.000 0.636 178 A CB -1.988 16.901 19.000 -0.186 0.000 0.815 178 A HN 0.244 nan 8.150 nan 0.000 0.449 179 P HA -0.085 nan 4.420 nan 0.000 0.218 179 P C 0.756 178.052 177.300 -0.006 0.000 1.149 179 P CA 0.975 64.049 63.100 -0.044 0.000 0.817 179 P CB 0.077 31.753 31.700 -0.040 0.000 0.785 180 K N -0.901 119.512 120.400 0.022 0.000 2.500 180 K HA 0.300 4.620 4.320 -0.000 0.000 0.206 180 K C 1.137 177.744 176.600 0.012 0.000 1.034 180 K CA 0.401 56.697 56.287 0.014 0.000 1.179 180 K CB -0.613 31.893 32.500 0.009 0.000 0.884 180 K HN 0.184 nan 8.250 nan 0.000 0.493 181 G N 0.700 109.507 108.800 0.012 0.000 2.162 181 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 181 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 181 G C 0.123 175.033 174.900 0.016 0.000 0.976 181 G CA 0.248 45.352 45.100 0.007 0.000 0.655 181 G HN 0.164 nan 8.290 nan 0.000 0.533 182 V N 1.847 121.788 119.914 0.046 0.000 2.364 182 V HA 0.444 4.564 4.120 -0.000 0.000 0.272 182 V C 1.058 177.202 176.094 0.083 0.000 1.036 182 V CA -0.676 61.664 62.300 0.066 0.000 0.880 182 V CB 1.056 32.931 31.823 0.087 0.000 0.991 182 V HN 0.399 nan 8.190 nan 0.000 0.460 183 R N 3.186 123.707 120.500 0.035 0.000 2.531 183 R HA 0.718 5.058 4.340 -0.000 0.000 0.273 183 R C -1.078 175.240 176.300 0.031 0.000 1.070 183 R CA -0.496 55.610 56.100 0.009 0.000 1.112 183 R CB 1.415 31.696 30.300 -0.031 0.000 1.049 183 R HN 0.512 nan 8.270 nan 0.000 0.508 184 V N 2.273 122.189 119.914 0.002 0.000 2.668 184 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 184 V C -0.544 175.508 176.094 -0.070 0.000 1.071 184 V CA -0.927 61.372 62.300 -0.003 0.000 0.894 184 V CB 1.818 33.653 31.823 0.019 0.000 1.008 184 V HN 0.843 nan 8.190 nan 0.000 0.425 185 N N 1.652 120.288 118.700 -0.107 0.000 2.972 185 N HA 0.778 5.518 4.740 -0.000 0.000 0.262 185 N C -0.408 174.919 175.510 -0.306 0.000 1.478 185 N CA -0.344 52.572 53.050 -0.224 0.000 0.841 185 N CB 2.976 41.373 38.487 -0.151 0.000 1.512 185 N HN 0.852 nan 8.380 nan 0.000 0.548 186 G N -0.330 108.115 108.800 -0.592 0.000 2.866 186 G HA2 0.748 4.708 3.960 -0.000 0.000 0.289 186 G HA3 0.748 4.708 3.960 -0.000 0.000 0.289 186 G C -1.193 173.657 174.900 -0.084 0.000 1.396 186 G CA -0.648 44.254 45.100 -0.330 0.000 0.848 186 G HN 0.594 nan 8.290 nan 0.000 0.515 187 I N -2.635 118.012 120.570 0.127 0.000 2.892 187 I HA 0.779 4.949 4.170 -0.000 0.000 0.306 187 I C -1.342 174.891 176.117 0.193 0.000 1.078 187 I CA -1.412 59.983 61.300 0.158 0.000 1.032 187 I CB 2.453 40.509 38.000 0.093 0.000 1.229 187 I HN 0.278 nan 8.210 nan 0.000 0.435 188 L N 5.745 127.050 121.223 0.136 0.000 2.366 188 L HA 0.507 4.847 4.340 -0.000 0.000 0.266 188 L C 0.000 176.905 176.870 0.059 0.000 1.010 188 L CA -0.648 54.239 54.840 0.078 0.000 0.879 188 L CB 1.163 43.242 42.059 0.034 0.000 1.228 188 L HN 0.581 nan 8.230 nan 0.000 0.439 189 I N -1.044 119.561 120.570 0.059 0.000 2.638 189 I HA 0.566 4.736 4.170 -0.000 0.000 0.286 189 I C 0.906 177.056 176.117 0.056 0.000 1.088 189 I CA -0.134 61.200 61.300 0.058 0.000 1.397 189 I CB 0.923 38.964 38.000 0.067 0.000 1.414 189 I HN 0.489 nan 8.210 nan 0.000 0.566 190 G N 5.526 114.356 108.800 0.050 0.000 3.086 190 G HA2 0.392 4.352 3.960 -0.000 0.000 0.159 190 G HA3 0.392 4.352 3.960 -0.000 0.000 0.159 190 G C -0.028 174.923 174.900 0.085 0.000 1.654 190 G CA -0.941 44.188 45.100 0.049 0.000 1.078 190 G HN 0.602 nan 8.290 nan 0.000 0.558 191 L N 1.101 122.357 121.223 0.056 0.000 2.261 191 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 191 L C -0.706 176.194 176.870 0.050 0.000 1.059 191 L CA -0.507 54.393 54.840 0.099 0.000 0.816 191 L CB 1.336 43.349 42.059 -0.076 0.000 1.191 191 L HN -0.037 nan 8.230 nan 0.000 0.431 192 V N 2.815 122.850 119.914 0.201 0.000 2.459 192 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 192 V C 0.270 176.548 176.094 0.307 0.000 1.029 192 V CA -0.954 61.447 62.300 0.168 0.000 0.874 192 V CB 1.816 33.725 31.823 0.144 0.000 0.985 192 V HN 0.685 nan 8.190 nan 0.000 0.438 193 E N 2.835 123.181 120.200 0.243 0.000 2.708 193 E HA 0.249 4.599 4.350 -0.000 0.000 0.260 193 E C 0.213 177.046 176.600 0.390 0.000 0.937 193 E CA 0.504 57.147 56.400 0.405 0.000 0.953 193 E CB 0.389 30.322 29.700 0.388 0.000 0.915 193 E HN 0.905 nan 8.360 nan 0.000 0.487 194 S N 0.508 116.485 115.700 0.462 0.000 2.655 194 S HA 0.379 4.849 4.470 -0.000 0.000 0.266 194 S C 0.982 175.686 174.600 0.174 0.000 1.149 194 S CA -0.555 57.797 58.200 0.253 0.000 0.818 194 S CB 0.825 64.156 63.200 0.217 0.000 1.130 194 S HN 0.461 nan 8.310 nan 0.000 0.476 195 G N 0.654 109.491 108.800 0.062 0.000 2.469 195 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 195 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 195 G C 1.121 176.022 174.900 0.002 0.000 1.150 195 G CA 1.381 46.488 45.100 0.013 0.000 0.763 195 G HN 0.760 nan 8.290 nan 0.000 0.561 196 Q N -0.559 119.199 119.800 -0.070 0.000 2.002 196 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 196 Q C 2.466 178.391 176.000 -0.124 0.000 0.988 196 Q CA 1.754 57.428 55.803 -0.215 0.000 0.843 196 Q CB -0.311 28.142 28.738 -0.476 0.000 0.908 196 Q HN 0.782 nan 8.270 nan 0.000 0.420 197 W N 0.816 122.257 121.300 0.235 0.000 2.363 197 W HA -0.101 4.559 4.660 -0.000 0.000 0.296 197 W C 2.471 179.261 176.519 0.451 0.000 1.212 197 W CA 0.373 57.962 57.345 0.407 0.000 1.260 197 W CB -0.081 29.671 29.460 0.487 0.000 1.131 197 W HN 0.094 nan 8.180 nan 0.000 0.530 198 R N 0.237 121.021 120.500 0.472 0.000 2.081 198 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 198 R C 2.188 178.589 176.300 0.168 0.000 1.131 198 R CA 1.479 57.698 56.100 0.198 0.000 0.960 198 R CB -0.601 29.639 30.300 -0.100 0.000 0.856 198 R HN 0.213 nan 8.270 nan 0.000 0.436 199 R N 1.140 121.698 120.500 0.095 0.000 2.073 199 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 199 R C 2.223 178.532 176.300 0.015 0.000 1.134 199 R CA 1.596 57.709 56.100 0.021 0.000 0.952 199 R CB -0.025 30.265 30.300 -0.017 0.000 0.850 199 R HN 0.115 nan 8.270 nan 0.000 0.433 200 R N -0.631 119.923 120.500 0.089 0.000 2.096 200 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 200 R C 2.153 178.356 176.300 -0.161 0.000 1.127 200 R CA 1.628 57.798 56.100 0.116 0.000 0.968 200 R CB -0.465 30.084 30.300 0.414 0.000 0.861 200 R HN 0.250 nan 8.270 nan 0.000 0.440 201 F N 1.905 121.517 119.950 -0.563 0.000 2.161 201 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 201 F C 2.041 177.531 175.800 -0.517 0.000 1.089 201 F CA 1.631 58.972 58.000 -1.098 0.000 1.282 201 F CB -0.127 38.589 39.000 -0.473 0.000 1.010 201 F HN 0.001 nan 8.300 nan 0.000 0.485 202 E N 0.103 120.051 120.200 -0.419 0.000 2.274 202 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 202 E C 0.570 176.959 176.600 -0.352 0.000 0.996 202 E CA 0.612 56.757 56.400 -0.425 0.000 0.840 202 E CB -0.155 29.443 29.700 -0.171 0.000 0.772 202 E HN 0.350 nan 8.360 nan 0.000 0.491 203 A N 1.955 124.618 122.820 -0.262 0.000 3.232 203 A HA 0.230 4.550 4.320 -0.000 0.000 0.312 203 A C -0.273 177.234 177.584 -0.129 0.000 1.185 203 A CA -0.679 51.262 52.037 -0.160 0.000 1.011 203 A CB -0.198 18.754 19.000 -0.080 0.000 1.096 203 A HN 0.174 nan 8.150 nan 0.000 0.543 204 R N -0.390 119.987 120.500 -0.205 0.000 2.668 204 R HA 0.546 4.886 4.340 -0.000 0.000 0.279 204 R C -0.514 175.775 176.300 -0.019 0.000 0.976 204 R CA -0.662 55.395 56.100 -0.071 0.000 0.978 204 R CB 1.153 31.347 30.300 -0.177 0.000 1.133 204 R HN 0.139 nan 8.270 nan 0.000 0.484 205 E N 1.677 121.916 120.200 0.065 0.000 2.028 205 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 205 E C -0.217 176.411 176.600 0.047 0.000 0.988 205 E CA 1.380 57.809 56.400 0.048 0.000 0.799 205 E CB 0.103 29.842 29.700 0.066 0.000 0.755 205 E HN 0.637 nan 8.360 nan 0.000 0.447 206 E N 2.030 122.288 120.200 0.097 0.000 1.814 206 E HA 0.035 4.385 4.350 -0.000 0.000 0.264 206 E C 0.947 177.592 176.600 0.074 0.000 1.179 206 E CA -0.291 56.167 56.400 0.098 0.000 0.972 206 E CB 0.397 30.186 29.700 0.148 0.000 1.077 206 E HN 0.019 nan 8.360 nan 0.000 0.417 207 R N 1.822 122.332 120.500 0.017 0.000 2.189 207 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 207 R C 1.153 177.474 176.300 0.036 0.000 1.092 207 R CA 0.804 56.892 56.100 -0.020 0.000 0.989 207 R CB -0.148 30.130 30.300 -0.037 0.000 0.876 207 R HN 0.387 nan 8.270 nan 0.000 0.457 208 E N 0.588 120.824 120.200 0.059 0.000 2.160 208 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 208 E C -0.039 176.628 176.600 0.112 0.000 0.991 208 E CA 0.603 57.047 56.400 0.072 0.000 0.810 208 E CB -0.154 29.582 29.700 0.061 0.000 0.742 208 E HN 0.034 nan 8.360 nan 0.000 0.466 209 L N 2.191 123.510 121.223 0.161 0.000 2.331 209 L HA 0.144 4.484 4.340 -0.000 0.000 0.278 209 L C 0.381 177.454 176.870 0.339 0.000 1.106 209 L CA -0.356 54.625 54.840 0.234 0.000 0.824 209 L CB 0.555 42.798 42.059 0.307 0.000 1.142 209 L HN 0.032 nan 8.230 nan 0.000 0.443 210 D N 1.434 122.019 120.400 0.309 0.000 2.440 210 D HA -0.072 4.568 4.640 -0.000 0.000 0.269 210 D C 1.092 177.597 176.300 0.343 0.000 1.249 210 D CA -0.386 53.849 54.000 0.391 0.000 1.055 210 D CB 0.079 41.017 40.800 0.230 0.000 1.104 210 D HN 0.603 nan 8.370 nan 0.000 0.561 211 W N 0.141 121.278 121.300 -0.271 0.000 2.355 211 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 211 W C 1.674 178.068 176.519 -0.208 0.000 1.206 211 W CA 1.914 58.783 57.345 -0.792 0.000 1.284 211 W CB -0.334 28.632 29.460 -0.822 0.000 1.145 211 W HN 0.448 nan 8.180 nan 0.000 0.502 212 A N 0.780 123.509 122.820 -0.152 0.000 1.930 212 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 212 A C 1.933 179.412 177.584 -0.175 0.000 1.175 212 A CA 1.778 53.682 52.037 -0.222 0.000 0.627 212 A CB -0.862 18.112 19.000 -0.044 0.000 0.815 212 A HN 0.554 nan 8.150 nan 0.000 0.443 213 Q N -2.231 117.544 119.800 -0.041 0.000 2.083 213 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 213 Q C 1.913 177.915 176.000 0.004 0.000 0.969 213 Q CA 1.431 57.232 55.803 -0.003 0.000 0.838 213 Q CB -0.236 28.545 28.738 0.071 0.000 0.900 213 Q HN 0.876 nan 8.270 nan 0.000 0.436 214 W N 1.563 122.794 121.300 -0.115 0.000 2.379 214 W HA -0.194 4.466 4.660 -0.000 0.000 0.307 214 W C 2.389 178.767 176.519 -0.235 0.000 1.200 214 W CA 2.336 59.640 57.345 -0.068 0.000 1.297 214 W CB -0.306 29.262 29.460 0.180 0.000 1.140 214 W HN 0.163 nan 8.180 nan 0.000 0.507 215 T N -1.629 112.732 114.554 -0.323 0.000 2.867 215 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 215 T C 1.884 176.280 174.700 -0.506 0.000 1.057 215 T CA 1.401 63.143 62.100 -0.597 0.000 1.136 215 T CB -0.923 67.472 68.868 -0.788 0.000 0.874 215 T HN 0.155 nan 8.240 nan 0.000 0.466 216 A N 1.570 124.171 122.820 -0.365 0.000 1.858 216 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 216 A C 2.496 179.909 177.584 -0.285 0.000 1.190 216 A CA 1.801 53.672 52.037 -0.276 0.000 0.617 216 A CB -1.055 17.832 19.000 -0.188 0.000 0.827 216 A HN 0.628 nan 8.150 nan 0.000 0.443 217 Q N -0.755 118.867 119.800 -0.297 0.000 2.061 217 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 217 Q C 2.053 177.816 176.000 -0.394 0.000 0.984 217 Q CA 1.937 57.563 55.803 -0.295 0.000 0.846 217 Q CB -0.301 28.277 28.738 -0.267 0.000 0.902 217 Q HN 0.572 nan 8.270 nan 0.000 0.421 218 L N 0.642 121.492 121.223 -0.621 0.000 2.079 218 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 218 L C 2.187 178.774 176.870 -0.472 0.000 1.081 218 L CA 2.238 56.678 54.840 -0.667 0.000 0.752 218 L CB -0.680 40.747 42.059 -1.054 0.000 0.896 218 L HN 0.258 nan 8.230 nan 0.000 0.433 219 A N -0.382 122.182 122.820 -0.428 0.000 1.898 219 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 219 A C 2.417 179.864 177.584 -0.228 0.000 1.181 219 A CA 1.654 53.499 52.037 -0.321 0.000 0.620 219 A CB -0.510 18.319 19.000 -0.285 0.000 0.819 219 A HN 0.520 nan 8.150 nan 0.000 0.442 220 R N -0.373 120.000 120.500 -0.211 0.000 2.075 220 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 220 R C 1.783 178.000 176.300 -0.139 0.000 1.126 220 R CA 1.420 57.429 56.100 -0.153 0.000 0.963 220 R CB -0.379 29.839 30.300 -0.135 0.000 0.858 220 R HN 0.484 nan 8.270 nan 0.000 0.435 221 N N 0.747 119.347 118.700 -0.167 0.000 2.223 221 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 221 N C 1.112 176.557 175.510 -0.109 0.000 1.016 221 N CA 1.124 54.094 53.050 -0.133 0.000 0.863 221 N CB -0.002 38.391 38.487 -0.157 0.000 0.983 221 N HN 0.084 nan 8.380 nan 0.000 0.429 222 K N 1.027 121.344 120.400 -0.139 0.000 2.444 222 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 222 K C -0.074 176.478 176.600 -0.081 0.000 1.024 222 K CA -0.001 56.226 56.287 -0.101 0.000 1.077 222 K CB 0.097 32.516 32.500 -0.136 0.000 0.833 222 K HN 0.280 nan 8.250 nan 0.000 0.517 223 Q N 0.417 120.164 119.800 -0.088 0.000 2.478 223 Q HA -0.165 4.175 4.340 -0.000 0.000 0.286 223 Q C -0.699 175.260 176.000 -0.068 0.000 1.299 223 Q CA 0.330 56.092 55.803 -0.069 0.000 0.826 223 Q CB -1.900 26.812 28.738 -0.045 0.000 1.199 223 Q HN 0.365 nan 8.270 nan 0.000 0.451 224 I N 0.454 120.970 120.570 -0.091 0.000 2.352 224 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 224 I C -1.205 174.867 176.117 -0.075 0.000 1.036 224 I CA -2.113 59.137 61.300 -0.085 0.000 1.336 224 I CB 0.777 38.708 38.000 -0.116 0.000 1.407 224 I HN -0.023 nan 8.210 nan 0.000 0.497 225 P HA -0.163 nan 4.420 nan 0.000 0.215 225 P C 1.597 178.864 177.300 -0.055 0.000 1.157 225 P CA 1.366 64.436 63.100 -0.049 0.000 0.874 225 P CB 0.194 31.872 31.700 -0.037 0.000 0.790 226 L N -2.446 118.742 121.223 -0.057 0.000 2.456 226 L HA 0.049 4.389 4.340 -0.000 0.000 0.224 226 L C 1.471 178.295 176.870 -0.076 0.000 1.148 226 L CA 0.887 55.691 54.840 -0.059 0.000 0.825 226 L CB -1.270 40.757 42.059 -0.053 0.000 0.937 226 L HN 0.172 nan 8.230 nan 0.000 0.450 227 G N 1.419 110.163 108.800 -0.093 0.000 2.160 227 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 227 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 227 G C 0.227 175.042 174.900 -0.142 0.000 1.008 227 G CA 0.585 45.617 45.100 -0.113 0.000 0.724 227 G HN 0.601 nan 8.290 nan 0.000 0.514 228 R N -1.745 118.664 120.500 -0.152 0.000 2.733 228 R HA 0.721 5.061 4.340 -0.000 0.000 0.272 228 R C -0.389 175.792 176.300 -0.200 0.000 1.029 228 R CA -1.348 54.640 56.100 -0.187 0.000 0.888 228 R CB 0.761 30.973 30.300 -0.146 0.000 1.251 228 R HN 0.126 nan 8.270 nan 0.000 0.464 229 L N 1.200 122.274 121.223 -0.248 0.000 2.452 229 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 229 L C 1.149 177.952 176.870 -0.112 0.000 1.188 229 L CA 0.055 54.757 54.840 -0.230 0.000 0.821 229 L CB 0.598 42.478 42.059 -0.298 0.000 1.102 229 L HN 0.918 nan 8.230 nan 0.000 0.470 230 G N 1.555 110.316 108.800 -0.064 0.000 2.634 230 G HA2 0.281 4.241 3.960 -0.000 0.000 0.255 230 G HA3 0.281 4.241 3.960 -0.000 0.000 0.255 230 G C -0.627 174.289 174.900 0.028 0.000 1.205 230 G CA -0.518 44.574 45.100 -0.012 0.000 0.884 230 G HN 0.578 nan 8.290 nan 0.000 0.549 231 K N 1.405 121.825 120.400 0.034 0.000 2.259 231 K HA 0.281 4.601 4.320 -0.000 0.000 0.252 231 K C -1.815 174.814 176.600 0.047 0.000 0.936 231 K CA -1.744 54.576 56.287 0.056 0.000 0.810 231 K CB 2.834 35.362 32.500 0.046 0.000 1.143 231 K HN 0.067 nan 8.250 nan 0.000 0.427 232 P HA -0.235 nan 4.420 nan 0.000 0.218 232 P C 1.140 178.452 177.300 0.020 0.000 1.152 232 P CA 1.211 64.334 63.100 0.039 0.000 0.857 232 P CB 0.172 31.892 31.700 0.034 0.000 0.787 233 I N -0.529 120.050 120.570 0.016 0.000 2.286 233 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 233 I C 1.999 178.114 176.117 -0.003 0.000 1.115 233 I CA 1.681 62.982 61.300 0.002 0.000 1.392 233 I CB -0.150 37.852 38.000 0.003 0.000 1.065 233 I HN -0.040 nan 8.210 nan 0.000 0.418 234 E N 0.786 120.989 120.200 0.005 0.000 2.058 234 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 234 E C 2.241 178.846 176.600 0.009 0.000 0.997 234 E CA 1.486 57.888 56.400 0.003 0.000 0.801 234 E CB -0.285 29.418 29.700 0.005 0.000 0.746 234 E HN 0.634 nan 8.360 nan 0.000 0.450 235 A N 1.427 124.258 122.820 0.019 0.000 1.877 235 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 235 A C 2.419 180.014 177.584 0.019 0.000 1.186 235 A CA 1.782 53.835 52.037 0.026 0.000 0.620 235 A CB -0.813 18.208 19.000 0.035 0.000 0.822 235 A HN 0.306 nan 8.150 nan 0.000 0.443 236 A N -0.110 122.712 122.820 0.004 0.000 1.908 236 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 236 A C 2.244 179.813 177.584 -0.026 0.000 1.181 236 A CA 1.680 53.709 52.037 -0.013 0.000 0.627 236 A CB -0.522 18.462 19.000 -0.027 0.000 0.818 236 A HN 0.577 nan 8.150 nan 0.000 0.445 237 R N -0.687 119.794 120.500 -0.031 0.000 2.096 237 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 237 R C 2.465 178.780 176.300 0.026 0.000 1.127 237 R CA 1.196 57.266 56.100 -0.050 0.000 0.968 237 R CB -0.464 29.807 30.300 -0.049 0.000 0.861 237 R HN 0.531 nan 8.270 nan 0.000 0.440 238 A N 1.288 124.139 122.820 0.052 0.000 1.898 238 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 238 A C 2.151 179.825 177.584 0.149 0.000 1.181 238 A CA 1.023 53.129 52.037 0.115 0.000 0.620 238 A CB -0.395 18.652 19.000 0.078 0.000 0.819 238 A HN 0.154 nan 8.150 nan 0.000 0.442 239 I N -0.283 120.335 120.570 0.080 0.000 2.208 239 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 239 I C 2.344 178.499 176.117 0.064 0.000 1.097 239 I CA 0.750 62.086 61.300 0.059 0.000 1.363 239 I CB -0.210 37.805 38.000 0.025 0.000 1.051 239 I HN 0.246 nan 8.210 nan 0.000 0.413 240 L N -0.201 121.052 121.223 0.050 0.000 2.017 240 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 240 L C 2.544 179.542 176.870 0.213 0.000 1.073 240 L CA 1.996 56.861 54.840 0.040 0.000 0.745 240 L CB -1.119 40.851 42.059 -0.149 0.000 0.894 240 L HN 0.243 nan 8.230 nan 0.000 0.432 241 F N 0.770 120.814 119.950 0.156 0.000 2.065 241 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 241 F C 2.386 178.273 175.800 0.145 0.000 1.112 241 F CA 1.655 59.814 58.000 0.265 0.000 1.212 241 F CB -0.374 38.740 39.000 0.190 0.000 0.975 241 F HN -0.044 nan 8.300 nan 0.000 0.476 242 L N -0.233 121.018 121.223 0.047 0.000 2.141 242 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 242 L C 2.659 179.469 176.870 -0.100 0.000 1.094 242 L CA 1.020 55.805 54.840 -0.092 0.000 0.763 242 L CB -0.999 41.077 42.059 0.028 0.000 0.908 242 L HN 0.284 nan 8.230 nan 0.000 0.437 243 A N -0.592 122.211 122.820 -0.029 0.000 2.067 243 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 243 A C 1.472 179.038 177.584 -0.030 0.000 1.156 243 A CA 0.877 52.901 52.037 -0.022 0.000 0.683 243 A CB -0.291 18.711 19.000 0.003 0.000 0.808 243 A HN 0.458 nan 8.150 nan 0.000 0.455 244 S N -1.414 114.266 115.700 -0.034 0.000 2.713 244 S HA 0.489 4.959 4.470 -0.000 0.000 0.283 244 S C -2.117 172.410 174.600 -0.121 0.000 1.161 244 S CA -1.195 56.988 58.200 -0.027 0.000 0.999 244 S CB 1.019 64.270 63.200 0.086 0.000 1.039 244 S HN -0.010 nan 8.310 nan 0.000 0.548 245 P HA 0.074 nan 4.420 nan 0.000 0.228 245 P C 1.155 178.367 177.300 -0.148 0.000 1.151 245 P CA 0.629 63.668 63.100 -0.103 0.000 0.770 245 P CB -0.164 31.495 31.700 -0.068 0.000 0.786 246 L N -0.666 120.429 121.223 -0.214 0.000 2.187 246 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 246 L C 1.482 178.138 176.870 -0.356 0.000 1.100 246 L CA 1.690 56.392 54.840 -0.230 0.000 0.765 246 L CB -0.916 41.016 42.059 -0.212 0.000 0.904 246 L HN 0.122 nan 8.230 nan 0.000 0.437 247 S N -1.339 114.041 115.700 -0.534 0.000 2.562 247 S HA 0.385 4.855 4.470 -0.000 0.000 0.246 247 S C 1.374 175.864 174.600 -0.184 0.000 1.056 247 S CA 0.030 57.922 58.200 -0.514 0.000 1.042 247 S CB 0.697 63.400 63.200 -0.827 0.000 0.822 247 S HN 0.202 nan 8.310 nan 0.000 0.465 248 A N 0.591 123.356 122.820 -0.092 0.000 2.178 248 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 248 A C 1.152 178.792 177.584 0.094 0.000 1.157 248 A CA 0.889 52.919 52.037 -0.011 0.000 0.689 248 A CB -0.617 18.384 19.000 0.002 0.000 0.787 248 A HN 0.725 nan 8.150 nan 0.000 0.465 249 Y N -0.176 120.093 120.300 -0.052 0.000 2.706 249 Y HA 0.287 4.837 4.550 0.000 0.000 0.255 249 Y C -0.197 175.696 175.900 -0.011 0.000 1.163 249 Y CA -0.309 57.777 58.100 -0.023 0.000 1.174 249 Y CB 0.474 38.930 38.460 -0.007 0.000 1.200 249 Y HN 0.054 nan 8.280 nan 0.000 0.544 250 T N 0.436 114.964 114.554 -0.044 0.000 2.815 250 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 250 T C -0.752 173.897 174.700 -0.085 0.000 1.000 250 T CA -0.356 61.711 62.100 -0.055 0.000 0.958 250 T CB 1.519 70.391 68.868 0.008 0.000 0.944 250 T HN 0.117 nan 8.240 nan 0.000 0.442 251 T N 1.245 115.740 114.554 -0.098 0.000 2.932 251 T HA 0.560 4.910 4.350 -0.000 0.000 0.318 251 T C 0.568 175.232 174.700 -0.060 0.000 1.265 251 T CA 0.613 62.664 62.100 -0.082 0.000 1.036 251 T CB 1.047 69.861 68.868 -0.090 0.000 1.209 251 T HN 1.053 nan 8.240 nan 0.000 0.484 252 G N 2.183 110.952 108.800 -0.052 0.000 2.198 252 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.257 252 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.257 252 G C 0.110 175.011 174.900 0.001 0.000 1.042 252 G CA 0.906 45.993 45.100 -0.021 0.000 0.791 252 G HN 1.584 nan 8.290 nan 0.000 0.502 253 S N -1.587 114.084 115.700 -0.049 0.000 2.732 253 S HA 0.882 5.352 4.470 -0.000 0.000 0.293 253 S C -0.751 173.780 174.600 -0.114 0.000 1.159 253 S CA -0.697 57.514 58.200 0.019 0.000 0.847 253 S CB 2.265 65.485 63.200 0.033 0.000 1.169 253 S HN 0.544 nan 8.310 nan 0.000 0.501 254 H N -0.974 118.117 119.070 0.034 0.000 2.895 254 H HA 0.648 5.204 4.556 -0.000 0.000 0.373 254 H C -1.021 174.340 175.328 0.054 0.000 1.174 254 H CA -0.539 55.533 56.048 0.039 0.000 1.144 254 H CB 1.455 31.231 29.762 0.023 0.000 1.793 254 H HN 0.598 nan 8.280 nan 0.000 0.551 255 I N 1.409 122.081 120.570 0.169 0.000 2.377 255 I HA 0.131 4.301 4.170 -0.000 0.000 0.293 255 I C -0.273 175.911 176.117 0.111 0.000 0.987 255 I CA -0.764 60.612 61.300 0.126 0.000 1.185 255 I CB 1.417 39.488 38.000 0.119 0.000 1.341 255 I HN 0.541 nan 8.210 nan 0.000 0.455 256 D N 6.233 126.681 120.400 0.080 0.000 2.343 256 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 256 D C -0.391 175.935 176.300 0.043 0.000 1.187 256 D CA 0.056 54.091 54.000 0.058 0.000 0.875 256 D CB 1.383 42.210 40.800 0.044 0.000 1.136 256 D HN 0.182 nan 8.370 nan 0.000 0.469 257 V N 3.711 123.651 119.914 0.042 0.000 2.647 257 V HA 0.073 4.193 4.120 -0.000 0.000 0.305 257 V C 1.056 177.165 176.094 0.024 0.000 1.162 257 V CA -0.116 62.202 62.300 0.030 0.000 1.248 257 V CB 0.221 32.067 31.823 0.038 0.000 1.508 257 V HN 0.636 nan 8.190 nan 0.000 0.647 258 S N -0.629 115.081 115.700 0.016 0.000 2.603 258 S HA 0.363 4.833 4.470 -0.000 0.000 0.232 258 S C 1.469 176.064 174.600 -0.009 0.000 1.016 258 S CA 0.518 58.724 58.200 0.010 0.000 0.976 258 S CB 0.855 64.064 63.200 0.016 0.000 0.921 258 S HN 1.452 nan 8.310 nan 0.000 0.516 259 G N 0.994 109.787 108.800 -0.013 0.000 2.176 259 G HA2 0.141 4.101 3.960 -0.000 0.000 0.252 259 G HA3 0.141 4.101 3.960 -0.000 0.000 0.252 259 G C 1.030 175.914 174.900 -0.026 0.000 1.024 259 G CA 0.247 45.331 45.100 -0.027 0.000 0.755 259 G HN 1.915 nan 8.290 nan 0.000 0.507 260 G N -1.677 107.115 108.800 -0.014 0.000 2.131 260 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.223 260 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.223 260 G C 1.034 175.929 174.900 -0.009 0.000 0.990 260 G CA 0.692 45.785 45.100 -0.012 0.000 0.671 260 G HN 1.199 nan 8.290 nan 0.000 0.521 261 L N 0.634 121.854 121.223 -0.005 0.000 2.395 261 L HA 0.186 4.526 4.340 -0.000 0.000 0.218 261 L C 1.938 178.816 176.870 0.013 0.000 1.130 261 L CA 1.002 55.842 54.840 -0.001 0.000 0.826 261 L CB 0.098 42.157 42.059 0.000 0.000 0.941 261 L HN 0.389 nan 8.230 nan 0.000 0.451 262 S N 0.329 116.042 115.700 0.021 0.000 2.443 262 S HA 0.072 4.542 4.470 -0.000 0.000 0.284 262 S C 1.339 175.966 174.600 0.046 0.000 1.206 262 S CA -0.635 57.588 58.200 0.038 0.000 1.074 262 S CB 0.332 63.560 63.200 0.047 0.000 0.963 262 S HN 0.165 nan 8.310 nan 0.000 0.501 263 R N 2.691 123.223 120.500 0.052 0.000 2.235 263 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 263 R C 0.807 177.143 176.300 0.060 0.000 1.059 263 R CA 0.401 56.528 56.100 0.043 0.000 0.997 263 R CB -0.714 29.609 30.300 0.038 0.000 0.884 263 R HN 0.744 nan 8.270 nan 0.000 0.462 264 H N 0.730 119.799 119.070 -0.003 0.000 2.803 264 H HA 0.261 4.817 4.556 -0.000 0.000 0.330 264 H C -0.161 175.167 175.328 -0.000 0.000 1.057 264 H CA -0.069 55.978 56.048 -0.002 0.000 1.458 264 H CB 0.979 30.740 29.762 -0.002 0.000 1.470 264 H HN 0.098 nan 8.280 nan 0.000 0.560 265 A N 0.000 122.582 122.820 -0.397 0.000 2.254 265 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 265 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 265 A CB 0.000 18.869 19.000 -0.219 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486