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 3goa_1_B DATA FIRST_RESID 2 DATA SEQUENCE EQVVIVDAIR TPXGRSKGGA FRNVRAEDLS AHLXRSLLAR NPSLTAATLD DATA SEQUENCE DIYWGCVQQT LEQGFNIARN AALLAEIPHS VPAVTVNRLC GSSXQALHDA DATA SEQUENCE ARXIXTGDAQ VCLVGGVEHX GHVPXSHGVD FHPGLSRXXX XXXGXXGLTA DATA SEQUENCE EXLSRLHGIS REXQDQFAAR SHARAWAATQ SGAFKTEIIP TGGHDADGVL DATA SEQUENCE KQFNYDEVIR PETTVEALST LRPAFDPVSG TVTAGTSSAL SDGAAAXLVX DATA SEQUENCE SESRARELGL KPRARIRSXA VVGCDPSIXG YGPVPASKLA LKKAGLSASD DATA SEQUENCE IDVFEXNEAF AAQILPCIKD LGLXEQIDEK INLNGGAIAL GHPLGCSGAR DATA SEQUENCE ISTTLINLXE RKDAQFGLAT XCIGLGQGIA TVFERV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.597 176.600 -0.005 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.702 29.700 0.004 0.000 0.812 3 Q N 0.458 120.257 119.800 -0.001 0.000 2.260 3 Q HA 0.563 4.904 4.340 0.002 0.000 0.238 3 Q C -0.263 175.739 176.000 0.004 0.000 0.948 3 Q CA -0.758 55.043 55.803 -0.002 0.000 0.895 3 Q CB 1.815 30.555 28.738 0.003 0.000 1.218 3 Q HN 0.182 nan 8.270 nan 0.000 0.470 4 V N 2.163 122.078 119.914 0.003 0.000 2.384 4 V HA 0.335 4.456 4.120 0.002 0.000 0.287 4 V C -0.046 176.070 176.094 0.037 0.000 1.020 4 V CA -0.685 61.623 62.300 0.015 0.000 0.850 4 V CB 1.381 33.205 31.823 0.002 0.000 0.987 4 V HN 0.586 nan 8.190 nan 0.000 0.436 5 V N 3.642 123.584 119.914 0.046 0.000 2.667 5 V HA 0.659 4.780 4.120 0.002 0.000 0.308 5 V C -0.417 175.721 176.094 0.072 0.000 1.048 5 V CA -0.849 61.487 62.300 0.061 0.000 0.928 5 V CB 2.111 33.959 31.823 0.043 0.000 1.004 5 V HN 0.557 nan 8.190 nan 0.000 0.444 6 I N 3.937 124.560 120.570 0.088 0.000 2.315 6 I HA 0.296 4.467 4.170 0.002 0.000 0.291 6 I C 0.924 177.065 176.117 0.039 0.000 1.006 6 I CA -0.189 61.155 61.300 0.073 0.000 1.265 6 I CB 1.237 39.284 38.000 0.078 0.000 1.387 6 I HN 0.524 nan 8.210 nan 0.000 0.475 7 V N 4.531 124.465 119.914 0.034 0.000 2.992 7 V HA 0.093 4.214 4.120 0.002 0.000 0.250 7 V C 0.375 176.476 176.094 0.013 0.000 1.090 7 V CA 1.147 63.460 62.300 0.021 0.000 1.101 7 V CB -0.098 31.739 31.823 0.023 0.000 0.743 7 V HN 0.776 nan 8.190 nan 0.000 0.468 8 D N -1.365 119.044 120.400 0.015 0.000 2.623 8 D HA 0.669 5.309 4.640 0.002 0.000 0.241 8 D C -1.385 174.918 176.300 0.006 0.000 1.241 8 D CA 0.186 54.190 54.000 0.007 0.000 0.788 8 D CB 2.335 43.141 40.800 0.010 0.000 1.413 8 D HN 0.132 nan 8.370 nan 0.000 0.429 9 A N 1.813 124.630 122.820 -0.005 0.000 2.480 9 A HA 0.687 5.008 4.320 0.002 0.000 0.289 9 A C -1.015 176.562 177.584 -0.012 0.000 1.044 9 A CA -0.632 51.396 52.037 -0.014 0.000 0.761 9 A CB 0.398 19.370 19.000 -0.046 0.000 1.289 9 A HN 0.576 nan 8.150 nan 0.000 0.401 10 I N -0.435 120.131 120.570 -0.007 0.000 3.191 10 I HA 0.954 5.125 4.170 0.002 0.000 0.313 10 I C -0.710 175.401 176.117 -0.011 0.000 1.193 10 I CA -1.351 59.946 61.300 -0.005 0.000 0.968 10 I CB 2.537 40.534 38.000 -0.004 0.000 1.262 10 I HN 0.901 nan 8.210 nan 0.000 0.456 11 R N 0.367 120.861 120.500 -0.011 0.000 2.734 11 R HA 0.585 4.926 4.340 0.002 0.000 0.271 11 R C -0.933 175.371 176.300 0.007 0.000 1.021 11 R CA -0.533 55.556 56.100 -0.018 0.000 0.893 11 R CB 1.435 31.702 30.300 -0.055 0.000 1.244 11 R HN 0.818 nan 8.270 nan 0.000 0.464 12 T N -0.815 113.750 114.554 0.018 0.000 2.788 12 T HA 0.404 4.755 4.350 0.002 0.000 0.287 12 T C -1.991 172.740 174.700 0.052 0.000 1.007 12 T CA -1.331 60.805 62.100 0.059 0.000 1.005 12 T CB 0.707 69.572 68.868 -0.004 0.000 1.012 12 T HN 0.392 nan 8.240 nan 0.000 0.530 16 R N 1.480 121.801 120.500 -0.299 0.000 2.404 16 R HA 0.328 4.669 4.340 0.002 0.000 0.315 16 R C 1.248 177.453 176.300 -0.158 0.000 1.032 16 R CA 0.313 56.311 56.100 -0.169 0.000 0.992 16 R CB 0.327 30.554 30.300 -0.121 0.000 0.959 16 R HN 0.405 nan 8.270 nan 0.000 0.428 17 S N 3.696 119.325 115.700 -0.117 0.000 2.382 17 S HA -0.107 4.364 4.470 0.002 0.000 0.228 17 S C 0.205 174.778 174.600 -0.045 0.000 1.027 17 S CA 1.234 59.378 58.200 -0.093 0.000 0.991 17 S CB 0.062 63.224 63.200 -0.065 0.000 0.823 17 S HN 0.587 nan 8.310 nan 0.000 0.469 18 K N 1.528 121.907 120.400 -0.036 0.000 2.155 18 K HA 0.361 4.682 4.320 0.002 0.000 0.240 18 K C 0.727 177.317 176.600 -0.017 0.000 1.193 18 K CA 0.253 56.532 56.287 -0.014 0.000 1.104 18 K CB -0.093 32.402 32.500 -0.008 0.000 1.558 18 K HN 0.352 nan 8.250 nan 0.000 0.313 19 G N 1.032 109.825 108.800 -0.012 0.000 2.141 19 G HA2 -0.229 3.732 3.960 0.002 0.000 0.231 19 G HA3 -0.229 3.732 3.960 0.002 0.000 0.231 19 G C 0.465 175.347 174.900 -0.029 0.000 0.984 19 G CA -0.263 44.833 45.100 -0.007 0.000 0.660 19 G HN 0.689 nan 8.290 nan 0.000 0.525 20 G N -0.797 107.954 108.800 -0.082 0.000 2.695 20 G HA2 0.710 4.671 3.960 0.002 0.000 0.213 20 G HA3 0.710 4.671 3.960 0.002 0.000 0.213 20 G C 1.527 176.264 174.900 -0.270 0.000 1.406 20 G CA 1.112 46.111 45.100 -0.168 0.000 1.049 20 G HN 1.223 nan 8.290 nan 0.000 0.573 21 A N -0.920 121.519 122.820 -0.635 0.000 1.917 21 A HA 0.013 4.334 4.320 0.002 0.000 0.219 21 A C 1.584 178.799 177.584 -0.615 0.000 1.182 21 A CA 1.600 53.001 52.037 -1.060 0.000 0.633 21 A CB -0.477 17.032 19.000 -2.484 0.000 0.819 21 A HN 0.387 nan 8.150 nan 0.000 0.448 22 F N -0.168 119.652 119.950 -0.218 0.000 2.647 22 F HA 0.207 4.735 4.527 0.001 0.000 0.300 22 F C 1.865 177.712 175.800 0.079 0.000 1.106 22 F CA -0.359 57.598 58.000 -0.071 0.000 1.313 22 F CB -0.308 38.580 39.000 -0.186 0.000 1.007 22 F HN 0.362 nan 8.300 nan 0.000 0.536 23 R N -0.244 120.358 120.500 0.170 0.000 2.193 23 R HA -0.078 4.263 4.340 0.002 0.000 0.229 23 R C 0.174 176.664 176.300 0.317 0.000 1.110 23 R CA 1.492 57.710 56.100 0.196 0.000 0.988 23 R CB -0.334 30.026 30.300 0.100 0.000 0.871 23 R HN 0.089 nan 8.270 nan 0.000 0.458 24 N N 0.541 119.400 118.700 0.265 0.000 2.235 24 N HA 0.165 4.906 4.740 0.002 0.000 0.231 24 N C -1.208 174.471 175.510 0.282 0.000 1.177 24 N CA -0.054 53.114 53.050 0.196 0.000 0.874 24 N CB 1.748 40.194 38.487 -0.068 0.000 1.097 24 N HN -0.055 nan 8.380 nan 0.000 0.518 25 V N 1.343 121.487 119.914 0.384 0.000 2.448 25 V HA 0.365 4.486 4.120 0.002 0.000 0.295 25 V C 0.455 176.721 176.094 0.286 0.000 1.025 25 V CA -0.870 61.600 62.300 0.285 0.000 0.859 25 V CB 2.248 34.219 31.823 0.247 0.000 0.988 25 V HN -0.001 nan 8.190 nan 0.000 0.431 26 R N 2.530 123.127 120.500 0.161 0.000 2.582 26 R HA 0.445 4.786 4.340 0.002 0.000 0.271 26 R C 1.475 177.861 176.300 0.142 0.000 1.078 26 R CA 0.211 56.386 56.100 0.125 0.000 1.127 26 R CB 0.796 31.117 30.300 0.036 0.000 1.038 26 R HN 0.862 nan 8.270 nan 0.000 0.500 27 A N 2.570 125.491 122.820 0.167 0.000 1.948 27 A HA -0.239 4.082 4.320 0.002 0.000 0.220 27 A C 1.648 179.301 177.584 0.116 0.000 1.177 27 A CA 1.768 53.914 52.037 0.181 0.000 0.636 27 A CB -0.339 18.775 19.000 0.191 0.000 0.815 27 A HN 0.828 nan 8.150 nan 0.000 0.449 28 E N 0.271 120.513 120.200 0.070 0.000 2.204 28 E HA -0.109 4.242 4.350 0.002 0.000 0.194 28 E C 1.350 177.953 176.600 0.004 0.000 0.989 28 E CA 1.155 57.568 56.400 0.021 0.000 0.824 28 E CB -0.125 29.576 29.700 0.001 0.000 0.756 28 E HN 0.578 nan 8.360 nan 0.000 0.477 29 D N 0.251 120.662 120.400 0.018 0.000 2.162 29 D HA -0.039 4.601 4.640 0.002 0.000 0.203 29 D C 1.987 178.288 176.300 0.001 0.000 0.967 29 D CA 0.572 54.575 54.000 0.005 0.000 0.840 29 D CB -0.024 40.777 40.800 0.002 0.000 0.972 29 D HN 0.172 nan 8.370 nan 0.000 0.482 30 L N 0.852 122.061 121.223 -0.023 0.000 2.042 30 L HA -0.178 4.162 4.340 0.002 0.000 0.210 30 L C 2.538 179.461 176.870 0.089 0.000 1.076 30 L CA 0.941 55.746 54.840 -0.058 0.000 0.749 30 L CB -0.360 41.615 42.059 -0.141 0.000 0.893 30 L HN -0.046 nan 8.230 nan 0.000 0.432 31 S N -0.107 115.667 115.700 0.122 0.000 2.356 31 S HA -0.159 4.312 4.470 0.002 0.000 0.223 31 S C 2.187 176.765 174.600 -0.036 0.000 1.032 31 S CA 1.207 59.500 58.200 0.155 0.000 1.005 31 S CB -0.345 62.856 63.200 0.002 0.000 0.867 31 S HN 0.500 nan 8.310 nan 0.000 0.449 32 A N 1.231 124.016 122.820 -0.059 0.000 1.933 32 A HA -0.189 4.132 4.320 0.002 0.000 0.218 32 A C 1.892 179.485 177.584 0.015 0.000 1.175 32 A CA 2.128 54.123 52.037 -0.069 0.000 0.628 32 A CB -0.981 17.994 19.000 -0.042 0.000 0.814 32 A HN 0.613 nan 8.150 nan 0.000 0.444 33 H N -0.203 118.845 119.070 -0.037 0.000 2.319 33 H HA 0.052 4.609 4.556 0.002 0.000 0.299 33 H C 0.899 176.231 175.328 0.007 0.000 1.092 33 H CA 1.332 57.369 56.048 -0.018 0.000 1.302 33 H CB -0.317 29.427 29.762 -0.029 0.000 1.373 33 H HN 0.375 nan 8.280 nan 0.000 0.497 37 S N 1.241 116.870 115.700 -0.118 0.000 2.368 37 S HA 0.004 4.475 4.470 0.002 0.000 0.225 37 S C 1.827 176.390 174.600 -0.061 0.000 1.030 37 S CA 1.116 59.241 58.200 -0.125 0.000 0.999 37 S CB -0.065 62.999 63.200 -0.228 0.000 0.844 37 S HN 0.236 nan 8.310 nan 0.000 0.459 38 L N 0.504 121.705 121.223 -0.036 0.000 2.042 38 L HA -0.121 4.220 4.340 0.002 0.000 0.210 38 L C 2.331 179.198 176.870 -0.005 0.000 1.076 38 L CA 0.852 55.690 54.840 -0.005 0.000 0.749 38 L CB -0.450 41.625 42.059 0.028 0.000 0.893 38 L HN 0.333 nan 8.230 nan 0.000 0.432 39 L N -0.368 120.849 121.223 -0.011 0.000 2.027 39 L HA -0.142 4.199 4.340 0.002 0.000 0.206 39 L C 2.765 179.628 176.870 -0.012 0.000 1.074 39 L CA 2.039 56.873 54.840 -0.009 0.000 0.745 39 L CB -1.249 40.801 42.059 -0.015 0.000 0.898 39 L HN 0.161 nan 8.230 nan 0.000 0.433 40 A N -0.644 122.165 122.820 -0.018 0.000 1.940 40 A HA -0.220 4.101 4.320 0.002 0.000 0.219 40 A C 2.411 179.988 177.584 -0.011 0.000 1.176 40 A CA 1.643 53.671 52.037 -0.015 0.000 0.631 40 A CB -0.503 18.486 19.000 -0.019 0.000 0.814 40 A HN 0.386 nan 8.150 nan 0.000 0.446 41 R N -0.300 120.192 120.500 -0.013 0.000 2.276 41 R HA 0.064 4.405 4.340 0.002 0.000 0.203 41 R C -0.355 175.943 176.300 -0.003 0.000 1.017 41 R CA 0.605 56.700 56.100 -0.008 0.000 1.010 41 R CB 0.058 30.352 30.300 -0.010 0.000 0.900 41 R HN 0.412 nan 8.270 nan 0.000 0.469 42 N N 0.731 119.429 118.700 -0.002 0.000 2.844 42 N HA 0.119 4.860 4.740 0.002 0.000 0.268 42 N C -2.262 173.248 175.510 0.000 0.000 1.574 42 N CA -1.029 52.022 53.050 0.001 0.000 0.838 42 N CB 1.625 40.115 38.487 0.005 0.000 1.177 42 N HN -0.022 nan 8.380 nan 0.000 0.495 43 P HA -0.128 nan 4.420 nan 0.000 0.220 43 P C 1.437 178.737 177.300 -0.001 0.000 1.148 43 P CA 1.105 64.204 63.100 -0.002 0.000 0.803 43 P CB 0.259 31.958 31.700 -0.002 0.000 0.782 44 S N -1.049 114.652 115.700 0.001 0.000 2.474 44 S HA -0.072 4.399 4.470 0.002 0.000 0.235 44 S C 0.897 175.498 174.600 0.003 0.000 0.997 44 S CA -0.041 58.160 58.200 0.002 0.000 0.949 44 S CB -1.212 61.990 63.200 0.003 0.000 0.766 44 S HN 0.062 nan 8.310 nan 0.000 0.517 45 L N 2.856 124.081 121.223 0.003 0.000 2.319 45 L HA 0.445 4.786 4.340 0.002 0.000 0.280 45 L C -0.507 176.363 176.870 0.000 0.000 1.099 45 L CA 0.361 55.203 54.840 0.005 0.000 0.828 45 L CB 0.977 43.041 42.059 0.008 0.000 1.150 45 L HN -0.002 nan 8.230 nan 0.000 0.442 46 T N 5.581 120.135 114.554 -0.000 0.000 2.744 46 T HA 0.395 4.745 4.350 0.002 0.000 0.291 46 T C 1.307 176.003 174.700 -0.006 0.000 0.957 46 T CA 0.196 62.292 62.100 -0.005 0.000 1.002 46 T CB 1.520 70.384 68.868 -0.005 0.000 0.919 46 T HN 0.827 nan 8.240 nan 0.000 0.468 47 A N 3.527 126.340 122.820 -0.012 0.000 1.948 47 A HA -0.031 4.290 4.320 0.002 0.000 0.220 47 A C 2.422 179.996 177.584 -0.016 0.000 1.177 47 A CA 1.830 53.858 52.037 -0.015 0.000 0.636 47 A CB -0.804 18.182 19.000 -0.025 0.000 0.815 47 A HN 0.903 nan 8.150 nan 0.000 0.449 48 A N -0.398 122.409 122.820 -0.021 0.000 2.172 48 A HA 0.013 4.334 4.320 0.002 0.000 0.216 48 A C 2.150 179.730 177.584 -0.006 0.000 1.154 48 A CA 1.971 53.996 52.037 -0.020 0.000 0.701 48 A CB -1.108 17.875 19.000 -0.027 0.000 0.789 48 A HN 0.804 nan 8.150 nan 0.000 0.465 49 T N -2.118 112.436 114.554 -0.001 0.000 3.113 49 T HA 0.272 4.623 4.350 0.002 0.000 0.256 49 T C 0.579 175.288 174.700 0.016 0.000 1.131 49 T CA -0.194 61.911 62.100 0.008 0.000 1.074 49 T CB -0.654 68.219 68.868 0.008 0.000 0.944 49 T HN 0.253 nan 8.240 nan 0.000 0.516 50 L N 2.276 123.508 121.223 0.015 0.000 2.525 50 L HA 0.132 4.473 4.340 0.002 0.000 0.278 50 L C 1.036 177.924 176.870 0.030 0.000 1.218 50 L CA -0.106 54.750 54.840 0.027 0.000 0.878 50 L CB 0.440 42.513 42.059 0.023 0.000 1.127 50 L HN 0.166 nan 8.230 nan 0.000 0.492 51 D N 0.719 121.147 120.400 0.046 0.000 2.355 51 D HA 0.082 4.723 4.640 0.002 0.000 0.206 51 D C 0.107 176.438 176.300 0.052 0.000 1.010 51 D CA 0.712 54.741 54.000 0.048 0.000 0.875 51 D CB 0.653 41.487 40.800 0.057 0.000 0.966 51 D HN 0.492 nan 8.370 nan 0.000 0.512 52 D N -0.826 119.617 120.400 0.071 0.000 2.755 52 D HA 0.312 4.953 4.640 0.002 0.000 0.277 52 D C -1.565 174.792 176.300 0.095 0.000 1.261 52 D CA -0.489 53.543 54.000 0.052 0.000 0.759 52 D CB 1.627 42.472 40.800 0.075 0.000 1.279 52 D HN -0.214 nan 8.370 nan 0.000 0.420 53 I N 2.176 122.765 120.570 0.032 0.000 2.468 53 I HA 0.309 4.479 4.170 0.002 0.000 0.285 53 I C -1.084 175.093 176.117 0.099 0.000 1.039 53 I CA -0.634 60.731 61.300 0.108 0.000 1.074 53 I CB 1.583 39.594 38.000 0.018 0.000 1.228 53 I HN 0.205 nan 8.210 nan 0.000 0.436 54 Y N 5.286 125.697 120.300 0.185 0.000 2.335 54 Y HA 0.390 4.941 4.550 0.002 0.000 0.338 54 Y C -0.578 175.518 175.900 0.327 0.000 0.977 54 Y CA -0.396 57.820 58.100 0.193 0.000 1.114 54 Y CB 2.004 40.537 38.460 0.121 0.000 1.182 54 Y HN 0.504 nan 8.280 nan 0.000 0.463 55 W N 3.540 124.917 121.300 0.129 0.000 2.839 55 W HA 0.528 5.188 4.660 0.001 0.000 0.334 55 W C -0.560 176.001 176.519 0.069 0.000 1.064 55 W CA -1.163 56.230 57.345 0.080 0.000 1.236 55 W CB 2.139 31.624 29.460 0.041 0.000 1.405 55 W HN 0.718 nan 8.180 nan 0.000 0.478 56 G N 2.365 111.070 108.800 -0.159 0.000 2.372 56 G HA2 0.485 4.446 3.960 0.002 0.000 0.283 56 G HA3 0.485 4.446 3.960 0.002 0.000 0.283 56 G C -1.253 173.604 174.900 -0.072 0.000 1.177 56 G CA -0.020 45.023 45.100 -0.094 0.000 0.842 56 G HN 0.567 nan 8.290 nan 0.000 0.503 57 C N 2.456 121.773 119.300 0.028 0.000 3.199 57 C HA 0.400 4.861 4.460 0.002 0.000 0.392 57 C C 0.875 175.899 174.990 0.058 0.000 1.050 57 C CA -0.491 58.560 59.018 0.056 0.000 1.222 57 C CB 0.885 28.713 27.740 0.146 0.000 1.595 57 C HN 0.568 nan 8.230 nan 0.000 0.560 58 V N 2.886 122.826 119.914 0.044 0.000 2.521 58 V HA 0.134 4.255 4.120 0.002 0.000 0.239 58 V C 1.181 177.319 176.094 0.073 0.000 1.053 58 V CA 1.149 63.479 62.300 0.050 0.000 1.073 58 V CB -0.348 31.491 31.823 0.026 0.000 0.746 58 V HN 0.804 nan 8.190 nan 0.000 0.476 59 Q N 1.743 121.590 119.800 0.079 0.000 2.844 59 Q HA 0.204 4.545 4.340 0.002 0.000 0.235 59 Q C -0.291 175.777 176.000 0.113 0.000 1.336 59 Q CA 0.181 56.046 55.803 0.104 0.000 1.026 59 Q CB 0.367 29.173 28.738 0.113 0.000 1.513 59 Q HN 0.636 nan 8.270 nan 0.000 0.577 60 Q N 0.960 120.824 119.800 0.107 0.000 3.184 60 Q HA 0.135 4.476 4.340 0.002 0.000 0.288 60 Q C -0.000 176.070 176.000 0.117 0.000 1.412 60 Q CA 0.115 55.984 55.803 0.110 0.000 0.991 60 Q CB 0.495 29.293 28.738 0.100 0.000 1.688 60 Q HN 0.241 nan 8.270 nan 0.000 0.554 61 T N -0.907 113.721 114.554 0.123 0.000 2.787 61 T HA 0.520 4.871 4.350 0.002 0.000 0.297 61 T C -0.045 174.710 174.700 0.093 0.000 1.221 61 T CA -0.481 61.693 62.100 0.123 0.000 1.006 61 T CB 0.640 69.605 68.868 0.162 0.000 1.328 61 T HN 0.500 nan 8.240 nan 0.000 0.509 62 L N 0.215 121.478 121.223 0.067 0.000 6.519 62 L HA -0.275 4.066 4.340 0.002 0.000 0.053 62 L C 2.138 179.017 176.870 0.014 0.000 1.992 62 L CA 1.632 56.479 54.840 0.011 0.000 1.661 62 L CB -0.951 41.080 42.059 -0.046 0.000 2.744 62 L HN 0.983 nan 8.230 nan 0.000 1.041 63 E N 0.231 120.425 120.200 -0.010 0.000 2.472 63 E HA -0.182 4.169 4.350 0.002 0.000 0.200 63 E C 1.347 177.980 176.600 0.055 0.000 1.046 63 E CA 1.591 57.995 56.400 0.006 0.000 0.871 63 E CB -0.132 29.553 29.700 -0.025 0.000 0.806 63 E HN 0.658 nan 8.360 nan 0.000 0.533 64 Q N 0.817 120.663 119.800 0.077 0.000 2.247 64 Q HA 0.197 4.538 4.340 0.002 0.000 0.204 64 Q C 0.557 176.627 176.000 0.118 0.000 0.872 64 Q CA 0.026 55.894 55.803 0.108 0.000 0.951 64 Q CB 1.250 30.059 28.738 0.119 0.000 1.099 64 Q HN 0.281 nan 8.270 nan 0.000 0.501 65 G N -0.494 108.378 108.800 0.120 0.000 2.522 65 G HA2 0.277 4.238 3.960 0.002 0.000 0.304 65 G HA3 0.277 4.238 3.960 0.002 0.000 0.304 65 G C -0.303 174.741 174.900 0.239 0.000 1.210 65 G CA -0.487 44.707 45.100 0.157 0.000 0.960 65 G HN 0.298 nan 8.290 nan 0.000 0.497 66 F N -0.366 119.599 119.950 0.024 0.000 3.071 66 F HA -0.237 4.291 4.527 0.002 0.000 0.295 66 F C 0.787 176.591 175.800 0.007 0.000 0.919 66 F CA 0.952 58.959 58.000 0.012 0.000 1.050 66 F CB -1.329 37.673 39.000 0.004 0.000 1.040 66 F HN 0.809 nan 8.300 nan 0.000 0.692 67 N N 0.641 119.330 118.700 -0.020 0.000 2.688 67 N HA -0.234 4.507 4.740 0.002 0.000 0.261 67 N C 0.925 176.428 175.510 -0.012 0.000 1.116 67 N CA 0.902 53.917 53.050 -0.058 0.000 0.689 67 N CB -1.423 36.955 38.487 -0.182 0.000 0.882 67 N HN 0.764 nan 8.380 nan 0.000 0.554 68 I N 0.704 121.302 120.570 0.047 0.000 2.315 68 I HA -0.256 3.915 4.170 0.002 0.000 0.251 68 I C 1.986 178.054 176.117 -0.082 0.000 1.125 68 I CA 1.965 63.283 61.300 0.031 0.000 1.392 68 I CB -0.151 37.914 38.000 0.108 0.000 1.065 68 I HN 0.580 nan 8.210 nan 0.000 0.424 69 A N 0.973 123.756 122.820 -0.062 0.000 1.892 69 A HA -0.318 4.003 4.320 0.002 0.000 0.218 69 A C 2.338 179.790 177.584 -0.220 0.000 1.188 69 A CA 2.252 54.171 52.037 -0.197 0.000 0.631 69 A CB -0.691 18.302 19.000 -0.011 0.000 0.822 69 A HN 0.510 nan 8.150 nan 0.000 0.447 70 R N 0.405 120.825 120.500 -0.134 0.000 2.073 70 R HA -0.070 4.271 4.340 0.002 0.000 0.229 70 R C 1.767 178.009 176.300 -0.096 0.000 1.120 70 R CA 1.914 57.946 56.100 -0.114 0.000 0.967 70 R CB -0.633 29.608 30.300 -0.099 0.000 0.862 70 R HN 0.569 nan 8.270 nan 0.000 0.436 71 N N 0.725 119.384 118.700 -0.069 0.000 2.104 71 N HA -0.163 4.578 4.740 0.002 0.000 0.190 71 N C 1.580 177.041 175.510 -0.082 0.000 1.024 71 N CA 1.827 54.855 53.050 -0.037 0.000 0.853 71 N CB -0.616 37.879 38.487 0.012 0.000 1.008 71 N HN 0.375 nan 8.380 nan 0.000 0.424 72 A N 0.941 123.668 122.820 -0.156 0.000 1.902 72 A HA 0.073 4.393 4.320 0.002 0.000 0.217 72 A C 2.377 179.836 177.584 -0.208 0.000 1.181 72 A CA 1.896 53.806 52.037 -0.213 0.000 0.623 72 A CB -0.818 17.942 19.000 -0.398 0.000 0.818 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 A N -0.278 122.408 122.820 -0.223 0.000 1.933 73 A HA -0.009 4.312 4.320 0.002 0.000 0.218 73 A C 2.158 179.685 177.584 -0.095 0.000 1.175 73 A CA 1.425 53.361 52.037 -0.169 0.000 0.628 73 A CB -0.561 18.348 19.000 -0.152 0.000 0.814 73 A HN 0.470 nan 8.150 nan 0.000 0.444 74 L N -0.816 120.366 121.223 -0.068 0.000 2.056 74 L HA -0.154 4.187 4.340 0.002 0.000 0.207 74 L C 2.509 179.362 176.870 -0.028 0.000 1.078 74 L CA 0.983 55.806 54.840 -0.027 0.000 0.749 74 L CB -0.519 41.537 42.059 -0.005 0.000 0.901 74 L HN 0.358 nan 8.230 nan 0.000 0.433 75 L N -0.282 120.917 121.223 -0.041 0.000 2.131 75 L HA -0.155 4.186 4.340 0.002 0.000 0.210 75 L C 2.616 179.468 176.870 -0.030 0.000 1.092 75 L CA 0.968 55.790 54.840 -0.030 0.000 0.759 75 L CB -0.561 41.479 42.059 -0.032 0.000 0.903 75 L HN 0.225 nan 8.230 nan 0.000 0.435 76 A N -0.880 121.909 122.820 -0.052 0.000 2.239 76 A HA -0.102 4.219 4.320 0.002 0.000 0.209 76 A C 0.994 178.556 177.584 -0.037 0.000 1.171 76 A CA 0.392 52.401 52.037 -0.046 0.000 0.768 76 A CB -0.338 18.615 19.000 -0.078 0.000 0.790 76 A HN 0.541 nan 8.150 nan 0.000 0.478 77 E N -1.305 118.875 120.200 -0.034 0.000 2.637 77 E HA -0.194 4.157 4.350 0.002 0.000 0.265 77 E C -0.542 176.030 176.600 -0.045 0.000 1.073 77 E CA 0.447 56.827 56.400 -0.033 0.000 0.778 77 E CB -1.755 27.930 29.700 -0.025 0.000 1.362 77 E HN 0.744 nan 8.360 nan 0.000 0.413 78 I N 1.144 121.684 120.570 -0.051 0.000 2.634 78 I HA 0.084 4.255 4.170 0.002 0.000 0.284 78 I C -1.638 174.441 176.117 -0.063 0.000 1.124 78 I CA -1.746 59.521 61.300 -0.054 0.000 1.417 78 I CB 0.143 38.108 38.000 -0.057 0.000 1.396 78 I HN -0.187 nan 8.210 nan 0.000 0.571 79 P HA -0.080 nan 4.420 nan 0.000 0.264 79 P C 0.508 177.749 177.300 -0.098 0.000 1.183 79 P CA 0.233 63.243 63.100 -0.149 0.000 0.763 79 P CB 0.214 31.840 31.700 -0.122 0.000 0.807 80 H N 0.640 119.697 119.070 -0.023 0.000 2.545 80 H HA -0.067 4.490 4.556 0.001 0.000 0.282 80 H C 1.169 176.481 175.328 -0.026 0.000 1.020 80 H CA 1.076 57.108 56.048 -0.026 0.000 1.243 80 H CB -0.317 29.432 29.762 -0.022 0.000 1.377 80 H HN 0.392 nan 8.280 nan 0.000 0.581 81 S N 0.966 116.752 115.700 0.144 0.000 2.474 81 S HA 0.006 4.477 4.470 0.002 0.000 0.235 81 S C 0.966 175.591 174.600 0.042 0.000 0.997 81 S CA 0.088 58.350 58.200 0.104 0.000 0.949 81 S CB -0.473 62.760 63.200 0.055 0.000 0.766 81 S HN 0.154 nan 8.310 nan 0.000 0.517 82 V N 5.084 125.010 119.914 0.020 0.000 2.455 82 V HA 0.339 4.460 4.120 0.002 0.000 0.273 82 V C -1.743 174.346 176.094 -0.010 0.000 1.045 82 V CA -1.843 60.458 62.300 0.001 0.000 0.976 82 V CB 0.600 32.417 31.823 -0.010 0.000 0.993 82 V HN 0.342 nan 8.190 nan 0.000 0.475 83 P HA 0.656 nan 4.420 nan 0.000 0.279 83 P C -0.946 176.306 177.300 -0.080 0.000 1.276 83 P CA -0.581 62.488 63.100 -0.051 0.000 0.801 83 P CB 1.412 33.078 31.700 -0.057 0.000 1.127 84 A N -0.325 122.427 122.820 -0.114 0.000 2.540 84 A HA 0.587 4.908 4.320 0.002 0.000 0.297 84 A C -1.581 175.906 177.584 -0.160 0.000 1.056 84 A CA -0.596 51.361 52.037 -0.133 0.000 0.700 84 A CB 1.478 20.410 19.000 -0.112 0.000 1.280 84 A HN 0.402 nan 8.150 nan 0.000 0.398 85 V N 1.386 121.184 119.914 -0.193 0.000 2.925 85 V HA 0.851 4.972 4.120 0.002 0.000 0.311 85 V C -0.640 175.438 176.094 -0.027 0.000 1.104 85 V CA -0.143 62.056 62.300 -0.167 0.000 0.954 85 V CB 2.440 34.081 31.823 -0.304 0.000 1.022 85 V HN 1.062 nan 8.190 nan 0.000 0.427 86 T N 5.255 119.823 114.554 0.023 0.000 2.794 86 T HA 0.657 5.008 4.350 0.002 0.000 0.280 86 T C -0.621 174.139 174.700 0.101 0.000 0.987 86 T CA -0.309 61.860 62.100 0.114 0.000 0.993 86 T CB 1.437 70.370 68.868 0.109 0.000 0.939 86 T HN 0.588 nan 8.240 nan 0.000 0.449 87 V N 3.796 123.788 119.914 0.131 0.000 2.513 87 V HA 0.580 4.701 4.120 0.002 0.000 0.299 87 V C -0.178 175.961 176.094 0.075 0.000 1.035 87 V CA -0.921 61.446 62.300 0.112 0.000 0.889 87 V CB 1.804 33.715 31.823 0.147 0.000 0.988 87 V HN 0.823 nan 8.190 nan 0.000 0.440 88 N N 3.639 122.377 118.700 0.063 0.000 2.617 88 N HA 0.318 5.059 4.740 0.002 0.000 0.263 88 N C -0.501 175.036 175.510 0.045 0.000 1.074 88 N CA -0.430 52.650 53.050 0.051 0.000 0.841 88 N CB 1.130 39.651 38.487 0.057 0.000 1.221 88 N HN 0.653 nan 8.380 nan 0.000 0.529 89 R N 5.325 125.845 120.500 0.034 0.000 3.026 89 R HA 0.292 4.633 4.340 0.002 0.000 0.317 89 R C 0.527 176.850 176.300 0.040 0.000 1.278 89 R CA -0.243 55.878 56.100 0.035 0.000 1.407 89 R CB -0.327 29.985 30.300 0.020 0.000 1.368 89 R HN 0.680 nan 8.270 nan 0.000 0.612 90 L N -1.272 119.979 121.223 0.048 0.000 5.840 90 L HA -0.551 3.790 4.340 0.002 0.000 0.053 90 L C 1.598 178.492 176.870 0.040 0.000 2.327 90 L CA 1.589 56.459 54.840 0.050 0.000 1.715 90 L CB -1.517 40.586 42.059 0.073 0.000 2.706 90 L HN 0.435 nan 8.230 nan 0.000 0.957 91 C N 0.105 119.451 119.300 0.078 0.000 2.403 91 C HA -0.094 4.367 4.460 0.002 0.000 0.282 91 C C 2.178 177.238 174.990 0.117 0.000 1.297 91 C CA 0.872 59.985 59.018 0.158 0.000 1.785 91 C CB -1.802 26.108 27.740 0.284 0.000 1.963 91 C HN 0.843 nan 8.230 nan 0.000 0.507 92 G N -0.216 108.616 108.800 0.053 0.000 3.189 92 G HA2 0.112 4.073 3.960 0.002 0.000 0.225 92 G HA3 0.112 4.073 3.960 0.002 0.000 0.225 92 G C 1.417 176.294 174.900 -0.038 0.000 1.159 92 G CA 0.479 45.580 45.100 0.001 0.000 0.763 92 G HN 0.505 nan 8.290 nan 0.000 0.549 93 S N 0.861 116.548 115.700 -0.022 0.000 2.365 93 S HA -0.132 4.339 4.470 0.002 0.000 0.225 93 S C 2.050 176.609 174.600 -0.069 0.000 1.039 93 S CA 1.272 59.452 58.200 -0.032 0.000 1.033 93 S CB -0.207 62.981 63.200 -0.020 0.000 0.887 93 S HN 0.652 nan 8.310 nan 0.000 0.447 97 A N 1.223 124.002 122.820 -0.067 0.000 1.883 97 A HA -0.119 4.201 4.320 0.002 0.000 0.217 97 A C 1.861 179.378 177.584 -0.111 0.000 1.186 97 A CA 1.828 53.861 52.037 -0.007 0.000 0.624 97 A CB -0.843 18.200 19.000 0.071 0.000 0.822 97 A HN 0.443 nan 8.150 nan 0.000 0.444 98 L N -0.354 120.828 121.223 -0.067 0.000 2.012 98 L HA -0.225 4.116 4.340 0.002 0.000 0.210 98 L C 2.321 179.208 176.870 0.028 0.000 1.073 98 L CA 2.541 57.379 54.840 -0.003 0.000 0.748 98 L CB -0.923 41.181 42.059 0.074 0.000 0.891 98 L HN 0.602 nan 8.230 nan 0.000 0.431 99 H N -1.265 117.729 119.070 -0.125 0.000 2.321 99 H HA -0.144 4.413 4.556 0.002 0.000 0.300 99 H C 1.662 176.871 175.328 -0.198 0.000 1.087 99 H CA 1.021 56.987 56.048 -0.136 0.000 1.319 99 H CB 0.125 29.828 29.762 -0.098 0.000 1.379 99 H HN 0.424 nan 8.280 nan 0.000 0.501 100 D N 0.510 120.812 120.400 -0.163 0.000 2.117 100 D HA -0.073 4.568 4.640 0.002 0.000 0.198 100 D C 2.306 178.245 176.300 -0.603 0.000 0.982 100 D CA 0.942 54.732 54.000 -0.349 0.000 0.828 100 D CB -0.285 40.297 40.800 -0.364 0.000 0.967 100 D HN 0.347 nan 8.370 nan 0.000 0.464 101 A N 1.186 123.504 122.820 -0.837 0.000 1.902 101 A HA -0.064 4.257 4.320 0.002 0.000 0.217 101 A C 2.322 179.805 177.584 -0.168 0.000 1.181 101 A CA 2.168 53.900 52.037 -0.508 0.000 0.623 101 A CB -0.638 18.203 19.000 -0.265 0.000 0.818 101 A HN 0.234 nan 8.150 nan 0.000 0.443 102 A N -0.239 122.505 122.820 -0.128 0.000 1.902 102 A HA -0.039 4.282 4.320 0.002 0.000 0.217 102 A C 1.736 179.282 177.584 -0.063 0.000 1.181 102 A CA 0.847 52.846 52.037 -0.063 0.000 0.623 102 A CB -0.299 18.665 19.000 -0.061 0.000 0.818 102 A HN 0.564 nan 8.150 nan 0.000 0.443 108 G N 1.640 110.448 108.800 0.013 0.000 2.179 108 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 108 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 108 G C 0.457 175.371 174.900 0.022 0.000 0.977 108 G CA 0.507 45.617 45.100 0.016 0.000 0.641 108 G HN 0.535 nan 8.290 nan 0.000 0.533 109 D N 0.531 120.948 120.400 0.029 0.000 2.348 109 D HA 0.403 5.044 4.640 0.002 0.000 0.216 109 D C 1.383 177.711 176.300 0.046 0.000 0.970 109 D CA 1.635 55.658 54.000 0.037 0.000 0.889 109 D CB 0.212 41.040 40.800 0.047 0.000 0.912 109 D HN 1.082 nan 8.370 nan 0.000 0.524 110 A N -0.481 122.366 122.820 0.046 0.000 2.587 110 A HA 0.532 4.853 4.320 0.002 0.000 0.293 110 A C -0.215 177.393 177.584 0.040 0.000 1.087 110 A CA -0.507 51.561 52.037 0.052 0.000 0.692 110 A CB 1.461 20.508 19.000 0.078 0.000 1.291 110 A HN -0.171 nan 8.150 nan 0.000 0.407 111 Q N -0.781 119.042 119.800 0.039 0.000 2.322 111 Q HA 0.405 4.746 4.340 0.002 0.000 0.250 111 Q C -0.466 175.556 176.000 0.037 0.000 0.853 111 Q CA 0.639 56.461 55.803 0.032 0.000 0.951 111 Q CB 1.492 30.245 28.738 0.025 0.000 1.114 111 Q HN 0.515 nan 8.270 nan 0.000 0.523 112 V N -0.099 119.842 119.914 0.046 0.000 2.808 112 V HA 0.539 4.660 4.120 0.002 0.000 0.308 112 V C -0.945 175.193 176.094 0.073 0.000 1.099 112 V CA -0.965 61.366 62.300 0.052 0.000 0.920 112 V CB 2.111 33.959 31.823 0.042 0.000 1.014 112 V HN 0.108 nan 8.190 nan 0.000 0.425 113 C N 4.399 123.753 119.300 0.089 0.000 2.898 113 C HA 0.683 5.144 4.460 0.002 0.000 0.304 113 C C -0.320 174.749 174.990 0.132 0.000 1.237 113 C CA -0.862 58.234 59.018 0.129 0.000 1.529 113 C CB 1.856 29.698 27.740 0.169 0.000 2.021 113 C HN 0.791 nan 8.230 nan 0.000 0.474 114 L N 2.137 123.456 121.223 0.159 0.000 2.325 114 L HA 0.780 5.121 4.340 0.002 0.000 0.279 114 L C -0.463 176.575 176.870 0.279 0.000 1.054 114 L CA -0.335 54.621 54.840 0.192 0.000 0.804 114 L CB 1.174 43.337 42.059 0.173 0.000 1.200 114 L HN 0.364 nan 8.230 nan 0.000 0.436 115 V N 1.371 121.445 119.914 0.267 0.000 2.876 115 V HA 0.962 5.083 4.120 0.002 0.000 0.312 115 V C 0.233 176.412 176.094 0.142 0.000 1.085 115 V CA -0.181 62.258 62.300 0.232 0.000 0.945 115 V CB 1.902 33.794 31.823 0.115 0.000 1.017 115 V HN 1.024 nan 8.190 nan 0.000 0.428 116 G N 1.668 110.386 108.800 -0.138 0.000 2.335 116 G HA2 0.696 4.657 3.960 0.002 0.000 0.291 116 G HA3 0.696 4.657 3.960 0.002 0.000 0.291 116 G C -0.568 173.514 174.900 -1.363 0.000 1.261 116 G CA 0.354 44.977 45.100 -0.796 0.000 0.871 116 G HN 1.445 nan 8.290 nan 0.000 0.491 117 G N -2.234 105.474 108.800 -1.821 0.000 2.523 117 G HA2 0.716 4.677 3.960 0.002 0.000 0.291 117 G HA3 0.716 4.677 3.960 0.002 0.000 0.291 117 G C -1.982 172.469 174.900 -0.748 0.000 1.450 117 G CA 0.406 44.676 45.100 -1.383 0.000 0.790 117 G HN 1.845 nan 8.290 nan 0.000 0.496 118 V N -0.685 119.051 119.914 -0.295 0.000 3.048 118 V HA 0.883 5.004 4.120 0.002 0.000 0.303 118 V C -1.812 174.288 176.094 0.009 0.000 1.214 118 V CA -0.701 61.600 62.300 0.003 0.000 0.984 118 V CB 2.315 34.310 31.823 0.287 0.000 1.054 118 V HN 1.064 nan 8.190 nan 0.000 0.430 119 E N 2.627 122.827 120.200 -0.001 0.000 2.287 119 E HA 0.518 4.869 4.350 0.002 0.000 0.274 119 E C -1.447 175.161 176.600 0.013 0.000 0.896 119 E CA -0.365 56.044 56.400 0.015 0.000 0.788 119 E CB 1.663 31.338 29.700 -0.040 0.000 1.244 119 E HN 0.901 nan 8.360 nan 0.000 0.408 123 H N 0.179 119.373 119.070 0.206 0.000 2.448 123 H HA 0.342 4.899 4.556 0.001 0.000 0.292 123 H C 0.661 175.937 175.328 -0.087 0.000 1.035 123 H CA 0.983 56.974 56.048 -0.096 0.000 1.349 123 H CB 0.536 30.054 29.762 -0.406 0.000 1.425 123 H HN 0.188 nan 8.280 nan 0.000 0.539 124 V N 3.047 123.028 119.914 0.112 0.000 2.467 124 V HA 0.236 4.357 4.120 0.002 0.000 0.260 124 V C -2.244 173.902 176.094 0.086 0.000 0.963 124 V CA -1.528 60.792 62.300 0.034 0.000 0.856 124 V CB 1.348 33.208 31.823 0.062 0.000 1.087 124 V HN 0.054 nan 8.190 nan 0.000 0.467 128 H N 2.434 121.534 119.070 0.051 0.000 2.722 128 H HA 0.445 5.002 4.556 0.002 0.000 0.328 128 H C 1.324 176.684 175.328 0.054 0.000 1.067 128 H CA 1.797 57.875 56.048 0.049 0.000 1.447 128 H CB 0.660 30.451 29.762 0.049 0.000 1.469 128 H HN 0.919 nan 8.280 nan 0.000 0.544 129 G N 4.444 112.900 108.800 -0.574 0.000 2.221 129 G HA2 -0.251 3.710 3.960 0.002 0.000 0.265 129 G HA3 -0.251 3.710 3.960 0.002 0.000 0.265 129 G C 0.077 174.915 174.900 -0.103 0.000 1.041 129 G CA 0.372 45.247 45.100 -0.375 0.000 0.807 129 G HN 0.556 nan 8.290 nan 0.000 0.502 130 V N 0.619 120.510 119.914 -0.039 0.000 2.530 130 V HA 0.509 4.630 4.120 0.002 0.000 0.282 130 V C 0.227 176.355 176.094 0.058 0.000 1.048 130 V CA 0.352 62.684 62.300 0.053 0.000 0.997 130 V CB 1.764 33.628 31.823 0.068 0.000 0.987 130 V HN 0.396 nan 8.190 nan 0.000 0.477 131 D N 4.274 124.735 120.400 0.101 0.000 2.472 131 D HA 0.213 4.854 4.640 0.002 0.000 0.248 131 D C -1.011 175.362 176.300 0.123 0.000 1.271 131 D CA -0.376 53.671 54.000 0.077 0.000 0.888 131 D CB 0.427 41.236 40.800 0.016 0.000 1.337 131 D HN 0.226 nan 8.370 nan 0.000 0.526 132 F N 2.465 122.426 119.950 0.019 0.000 2.399 132 F HA 0.229 4.757 4.527 0.001 0.000 0.342 132 F C 1.046 176.883 175.800 0.062 0.000 1.106 132 F CA -0.350 57.679 58.000 0.049 0.000 1.196 132 F CB 0.770 39.799 39.000 0.048 0.000 1.163 132 F HN 0.268 nan 8.300 nan 0.000 0.547 133 H N 6.547 125.524 119.070 -0.155 0.000 3.034 133 H HA 0.043 4.600 4.556 0.002 0.000 0.324 133 H C -1.727 173.628 175.328 0.046 0.000 1.015 133 H CA -1.010 54.992 56.048 -0.075 0.000 1.429 133 H CB 1.294 30.962 29.762 -0.156 0.000 1.429 133 H HN 0.387 nan 8.280 nan 0.000 0.585 134 P HA -0.106 nan 4.420 nan 0.000 0.217 134 P C 1.291 178.719 177.300 0.214 0.000 1.148 134 P CA 1.710 64.862 63.100 0.088 0.000 0.828 134 P CB -0.023 31.662 31.700 -0.026 0.000 0.783 135 G N -1.175 107.903 108.800 0.463 0.000 2.679 135 G HA2 -0.097 3.864 3.960 0.002 0.000 0.212 135 G HA3 -0.097 3.864 3.960 0.002 0.000 0.212 135 G C 1.014 176.003 174.900 0.150 0.000 1.137 135 G CA 0.193 45.455 45.100 0.269 0.000 0.787 135 G HN 0.274 nan 8.290 nan 0.000 0.534 136 L N 1.107 122.456 121.223 0.211 0.000 2.857 136 L HA 0.121 4.462 4.340 0.002 0.000 0.249 136 L C 2.624 179.629 176.870 0.224 0.000 1.172 136 L CA 0.457 55.422 54.840 0.208 0.000 0.980 136 L CB 0.416 42.648 42.059 0.287 0.000 1.299 136 L HN 0.301 nan 8.230 nan 0.000 0.535 137 S N 1.016 116.820 115.700 0.173 0.000 2.387 137 S HA -0.235 4.236 4.470 0.002 0.000 0.230 137 S C 1.195 175.830 174.600 0.058 0.000 1.035 137 S CA 0.587 58.856 58.200 0.115 0.000 1.014 137 S CB -0.282 62.968 63.200 0.082 0.000 0.836 137 S HN 0.655 nan 8.310 nan 0.000 0.466 149 L N 1.759 122.850 121.223 -0.221 0.000 1.990 149 L HA -0.126 4.215 4.340 0.002 0.000 0.213 149 L C 3.311 180.078 176.870 -0.172 0.000 1.072 149 L CA 2.714 57.464 54.840 -0.151 0.000 0.755 149 L CB -0.662 41.328 42.059 -0.116 0.000 0.889 149 L HN 0.533 nan 8.230 nan 0.000 0.432 150 T N -3.473 110.950 114.554 -0.218 0.000 2.894 150 T HA 0.028 4.379 4.350 0.002 0.000 0.258 150 T C 1.861 176.422 174.700 -0.233 0.000 1.043 150 T CA 0.667 62.652 62.100 -0.191 0.000 1.141 150 T CB -0.263 68.504 68.868 -0.169 0.000 0.873 150 T HN 0.283 nan 8.240 nan 0.000 0.449 151 A N 1.510 124.105 122.820 -0.375 0.000 2.066 151 A HA 0.153 4.474 4.320 0.002 0.000 0.218 151 A C 1.232 178.641 177.584 -0.291 0.000 1.157 151 A CA 0.563 52.336 52.037 -0.440 0.000 0.670 151 A CB -0.273 18.284 19.000 -0.738 0.000 0.804 151 A HN 0.694 nan 8.150 nan 0.000 0.453 155 S N 0.383 116.115 115.700 0.055 0.000 2.406 155 S HA -0.051 4.420 4.470 0.002 0.000 0.228 155 S C 1.816 176.446 174.600 0.051 0.000 1.020 155 S CA 0.765 58.997 58.200 0.054 0.000 0.965 155 S CB -0.203 63.015 63.200 0.031 0.000 0.798 155 S HN 0.331 nan 8.310 nan 0.000 0.488 156 R N 0.358 120.873 120.500 0.024 0.000 2.075 156 R HA 0.116 4.457 4.340 0.002 0.000 0.232 156 R C 2.351 178.643 176.300 -0.013 0.000 1.126 156 R CA 1.211 57.313 56.100 0.003 0.000 0.963 156 R CB -0.709 29.582 30.300 -0.015 0.000 0.858 156 R HN 0.367 nan 8.270 nan 0.000 0.435 157 L N 0.299 121.510 121.223 -0.021 0.000 2.083 157 L HA -0.160 4.181 4.340 0.002 0.000 0.209 157 L C 1.135 177.878 176.870 -0.212 0.000 1.083 157 L CA 2.001 56.769 54.840 -0.121 0.000 0.752 157 L CB -0.266 41.708 42.059 -0.142 0.000 0.899 157 L HN 0.168 nan 8.230 nan 0.000 0.433 158 H N -0.895 118.161 119.070 -0.022 0.000 2.594 158 H HA 0.437 4.994 4.556 0.002 0.000 0.279 158 H C 1.114 176.433 175.328 -0.014 0.000 1.042 158 H CA 0.265 56.303 56.048 -0.017 0.000 1.177 158 H CB 0.063 29.816 29.762 -0.015 0.000 1.524 158 H HN 0.327 nan 8.280 nan 0.000 0.537 159 G N 1.601 110.440 108.800 0.065 0.000 2.338 159 G HA2 -0.248 3.713 3.960 0.002 0.000 0.296 159 G HA3 -0.248 3.713 3.960 0.002 0.000 0.296 159 G C -0.328 174.601 174.900 0.048 0.000 1.040 159 G CA -0.049 45.075 45.100 0.039 0.000 1.004 159 G HN 0.229 nan 8.290 nan 0.000 0.509 160 I N 1.866 122.468 120.570 0.053 0.000 2.291 160 I HA 0.286 4.457 4.170 0.002 0.000 0.290 160 I C 1.265 177.401 176.117 0.032 0.000 1.050 160 I CA -0.549 60.772 61.300 0.035 0.000 1.245 160 I CB 0.403 38.414 38.000 0.019 0.000 1.405 160 I HN 0.445 nan 8.210 nan 0.000 0.478 161 S N 6.177 121.896 115.700 0.031 0.000 2.624 161 S HA 0.281 4.752 4.470 0.002 0.000 0.263 161 S C 1.252 175.876 174.600 0.039 0.000 1.287 161 S CA -0.513 57.707 58.200 0.032 0.000 0.990 161 S CB 1.649 64.866 63.200 0.029 0.000 0.950 161 S HN 0.641 nan 8.310 nan 0.000 0.561 162 R N 0.910 121.432 120.500 0.037 0.000 2.091 162 R HA -0.049 4.292 4.340 0.002 0.000 0.238 162 R C 0.300 176.628 176.300 0.047 0.000 1.136 162 R CA 1.647 57.772 56.100 0.042 0.000 0.959 162 R CB -1.054 29.265 30.300 0.032 0.000 0.856 162 R HN 0.791 nan 8.270 nan 0.000 0.437 166 D N 1.769 122.238 120.400 0.114 0.000 2.117 166 D HA -0.147 4.494 4.640 0.002 0.000 0.197 166 D C 1.670 178.032 176.300 0.103 0.000 0.987 166 D CA 1.430 55.488 54.000 0.097 0.000 0.829 166 D CB 0.090 40.926 40.800 0.060 0.000 0.961 166 D HN 0.277 nan 8.370 nan 0.000 0.460 167 Q N -0.724 119.141 119.800 0.108 0.000 2.084 167 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 167 Q C 2.047 178.123 176.000 0.126 0.000 0.978 167 Q CA 0.860 56.723 55.803 0.099 0.000 0.844 167 Q CB -0.221 28.575 28.738 0.097 0.000 0.898 167 Q HN 0.289 nan 8.270 nan 0.000 0.426 168 F N 0.807 120.781 119.950 0.040 0.000 2.186 168 F HA -0.157 4.371 4.527 0.002 0.000 0.299 168 F C 2.089 177.922 175.800 0.055 0.000 1.090 168 F CA 1.237 59.262 58.000 0.041 0.000 1.307 168 F CB -0.195 38.826 39.000 0.034 0.000 1.019 168 F HN 0.003 nan 8.300 nan 0.000 0.489 169 A N 0.255 123.174 122.820 0.165 0.000 1.898 169 A HA -0.010 4.311 4.320 0.002 0.000 0.216 169 A C 2.395 180.039 177.584 0.099 0.000 1.181 169 A CA 1.495 53.601 52.037 0.115 0.000 0.620 169 A CB -1.512 17.590 19.000 0.171 0.000 0.819 169 A HN 0.455 nan 8.150 nan 0.000 0.442 170 A N 0.050 122.914 122.820 0.072 0.000 1.908 170 A HA -0.211 4.110 4.320 0.002 0.000 0.218 170 A C 2.277 179.879 177.584 0.030 0.000 1.181 170 A CA 1.835 53.905 52.037 0.055 0.000 0.627 170 A CB -0.558 18.456 19.000 0.024 0.000 0.818 170 A HN 0.582 nan 8.150 nan 0.000 0.445 171 R N -0.406 120.062 120.500 -0.054 0.000 2.081 171 R HA -0.123 4.218 4.340 0.002 0.000 0.235 171 R C 2.365 178.573 176.300 -0.154 0.000 1.131 171 R CA 1.890 57.920 56.100 -0.116 0.000 0.960 171 R CB -0.483 29.696 30.300 -0.202 0.000 0.856 171 R HN 0.464 nan 8.270 nan 0.000 0.436 172 S N -0.079 115.472 115.700 -0.249 0.000 2.359 172 S HA -0.175 4.296 4.470 0.002 0.000 0.224 172 S C 1.880 176.416 174.600 -0.106 0.000 1.035 172 S CA 1.134 59.190 58.200 -0.240 0.000 1.018 172 S CB -0.348 62.675 63.200 -0.294 0.000 0.876 172 S HN 0.541 nan 8.310 nan 0.000 0.448 173 H N 0.549 119.602 119.070 -0.029 0.000 2.357 173 H HA 0.043 4.600 4.556 0.001 0.000 0.301 173 H C 2.504 177.883 175.328 0.084 0.000 1.082 173 H CA 1.306 57.373 56.048 0.031 0.000 1.342 173 H CB -0.573 29.184 29.762 -0.009 0.000 1.389 173 H HN 0.544 nan 8.280 nan 0.000 0.511 174 A N 1.504 124.424 122.820 0.167 0.000 1.877 174 A HA -0.179 4.142 4.320 0.002 0.000 0.216 174 A C 2.497 180.164 177.584 0.139 0.000 1.186 174 A CA 1.316 53.441 52.037 0.147 0.000 0.620 174 A CB -0.382 18.663 19.000 0.076 0.000 0.822 174 A HN 0.308 nan 8.150 nan 0.000 0.443 175 R N -0.683 119.855 120.500 0.062 0.000 2.092 175 R HA -0.015 4.326 4.340 0.002 0.000 0.231 175 R C 2.465 178.791 176.300 0.044 0.000 1.119 175 R CA 1.091 57.204 56.100 0.022 0.000 0.970 175 R CB -0.417 29.866 30.300 -0.028 0.000 0.864 175 R HN 0.509 nan 8.270 nan 0.000 0.440 176 A N 0.768 123.663 122.820 0.126 0.000 1.930 176 A HA -0.183 4.138 4.320 0.002 0.000 0.217 176 A C 1.859 179.631 177.584 0.314 0.000 1.175 176 A CA 0.817 53.008 52.037 0.257 0.000 0.627 176 A CB -0.824 18.335 19.000 0.264 0.000 0.815 176 A HN 0.591 nan 8.150 nan 0.000 0.443 177 W N 0.497 121.852 121.300 0.091 0.000 2.409 177 W HA -0.100 4.561 4.660 0.001 0.000 0.299 177 W C 2.323 178.856 176.519 0.022 0.000 1.203 177 W CA 1.349 58.741 57.345 0.079 0.000 1.298 177 W CB -0.068 29.433 29.460 0.068 0.000 1.127 177 W HN 0.428 nan 8.180 nan 0.000 0.528 178 A N 0.866 123.713 122.820 0.046 0.000 1.933 178 A HA -0.112 4.209 4.320 0.002 0.000 0.218 178 A C 2.069 179.518 177.584 -0.225 0.000 1.175 178 A CA 2.344 54.313 52.037 -0.113 0.000 0.628 178 A CB -1.227 17.746 19.000 -0.046 0.000 0.814 178 A HN 0.290 nan 8.150 nan 0.000 0.444 179 A N -1.059 121.600 122.820 -0.268 0.000 1.933 179 A HA -0.065 4.256 4.320 0.002 0.000 0.218 179 A C 2.282 179.624 177.584 -0.403 0.000 1.175 179 A CA 2.226 53.959 52.037 -0.507 0.000 0.628 179 A CB -1.109 17.243 19.000 -1.079 0.000 0.814 179 A HN 0.430 nan 8.150 nan 0.000 0.444 180 T N -0.131 114.287 114.554 -0.225 0.000 2.737 180 T HA -0.122 4.229 4.350 0.002 0.000 0.265 180 T C 2.068 176.564 174.700 -0.340 0.000 1.038 180 T CA 1.436 63.452 62.100 -0.139 0.000 1.144 180 T CB -0.208 68.551 68.868 -0.182 0.000 0.866 180 T HN 0.452 nan 8.240 nan 0.000 0.434 181 Q N 1.237 120.714 119.800 -0.538 0.000 2.167 181 Q HA -0.037 4.304 4.340 0.002 0.000 0.202 181 Q C 2.628 178.469 176.000 -0.265 0.000 0.970 181 Q CA 1.498 57.016 55.803 -0.476 0.000 0.855 181 Q CB -0.450 27.972 28.738 -0.526 0.000 0.911 181 Q HN 0.674 nan 8.270 nan 0.000 0.438 182 S N -1.427 114.135 115.700 -0.229 0.000 2.558 182 S HA 0.203 4.673 4.470 0.002 0.000 0.217 182 S C 1.415 175.937 174.600 -0.129 0.000 0.975 182 S CA 0.653 58.757 58.200 -0.160 0.000 0.912 182 S CB 0.389 63.496 63.200 -0.155 0.000 0.776 182 S HN 0.458 nan 8.310 nan 0.000 0.526 183 G N 0.728 109.452 108.800 -0.127 0.000 2.159 183 G HA2 -0.242 3.719 3.960 0.002 0.000 0.256 183 G HA3 -0.242 3.719 3.960 0.002 0.000 0.256 183 G C 0.948 175.809 174.900 -0.065 0.000 0.977 183 G CA 0.090 45.149 45.100 -0.069 0.000 0.652 183 G HN 1.224 nan 8.290 nan 0.000 0.531 184 A N -0.693 122.038 122.820 -0.148 0.000 2.125 184 A HA 0.416 4.737 4.320 0.002 0.000 0.219 184 A C 1.695 179.210 177.584 -0.114 0.000 1.156 184 A CA 1.886 53.812 52.037 -0.185 0.000 0.671 184 A CB -0.346 18.462 19.000 -0.319 0.000 0.794 184 A HN 0.636 nan 8.150 nan 0.000 0.459 185 F N -0.286 119.649 119.950 -0.025 0.000 2.727 185 F HA 0.178 4.706 4.527 0.002 0.000 0.302 185 F C 1.731 177.534 175.800 0.004 0.000 1.097 185 F CA 0.005 58.002 58.000 -0.006 0.000 1.330 185 F CB 0.296 39.303 39.000 0.010 0.000 1.084 185 F HN 0.052 nan 8.300 nan 0.000 0.578 186 K N -0.714 119.782 120.400 0.160 0.000 2.211 186 K HA -0.081 4.240 4.320 0.002 0.000 0.203 186 K C 2.160 178.807 176.600 0.078 0.000 1.050 186 K CA 1.144 57.493 56.287 0.103 0.000 0.945 186 K CB -0.886 31.648 32.500 0.057 0.000 0.732 186 K HN 0.167 nan 8.250 nan 0.000 0.451 187 T N 1.390 115.987 114.554 0.071 0.000 3.035 187 T HA -0.082 4.269 4.350 0.002 0.000 0.268 187 T C 1.581 176.312 174.700 0.051 0.000 1.109 187 T CA 1.257 63.385 62.100 0.047 0.000 1.119 187 T CB 0.199 69.083 68.868 0.028 0.000 0.900 187 T HN 0.531 nan 8.240 nan 0.000 0.503 188 E N -0.518 119.730 120.200 0.081 0.000 2.399 188 E HA 0.191 4.542 4.350 0.002 0.000 0.205 188 E C 0.432 177.052 176.600 0.034 0.000 0.906 188 E CA -0.204 56.228 56.400 0.054 0.000 0.998 188 E CB 0.031 29.770 29.700 0.066 0.000 1.002 188 E HN 0.435 nan 8.360 nan 0.000 0.501 189 I N 2.974 123.574 120.570 0.050 0.000 2.416 189 I HA 0.119 4.290 4.170 0.002 0.000 0.288 189 I C -0.087 176.068 176.117 0.063 0.000 1.051 189 I CA -0.654 60.669 61.300 0.039 0.000 1.375 189 I CB 0.914 38.942 38.000 0.046 0.000 1.407 189 I HN 0.124 nan 8.210 nan 0.000 0.516 190 I N 8.786 129.396 120.570 0.066 0.000 2.331 190 I HA 0.299 4.470 4.170 0.002 0.000 0.292 190 I C -2.122 174.099 176.117 0.173 0.000 0.998 190 I CA -2.862 58.488 61.300 0.084 0.000 1.267 190 I CB 0.588 38.592 38.000 0.007 0.000 1.386 190 I HN 0.158 nan 8.210 nan 0.000 0.476 191 P HA 0.080 nan 4.420 nan 0.000 0.264 191 P C -0.568 176.898 177.300 0.277 0.000 1.183 191 P CA 0.456 63.675 63.100 0.197 0.000 0.763 191 P CB 0.441 32.227 31.700 0.144 0.000 0.807 192 T N 1.957 116.655 114.554 0.240 0.000 2.916 192 T HA 0.537 4.888 4.350 0.002 0.000 0.298 192 T C 0.133 174.946 174.700 0.189 0.000 1.031 192 T CA -0.598 61.566 62.100 0.106 0.000 0.993 192 T CB 1.674 70.619 68.868 0.128 0.000 1.045 192 T HN 0.365 nan 8.240 nan 0.000 0.454 193 G N 0.787 109.597 108.800 0.017 0.000 2.403 193 G HA2 0.561 4.522 3.960 0.002 0.000 0.259 193 G HA3 0.561 4.522 3.960 0.002 0.000 0.259 193 G C 0.212 175.272 174.900 0.267 0.000 1.244 193 G CA -0.019 45.144 45.100 0.104 0.000 0.849 193 G HN 0.949 nan 8.290 nan 0.000 0.532 194 G N 0.525 109.504 108.800 0.298 0.000 2.976 194 G HA2 0.635 4.596 3.960 0.002 0.000 0.276 194 G HA3 0.635 4.596 3.960 0.002 0.000 0.276 194 G C -1.343 173.568 174.900 0.017 0.000 1.207 194 G CA -0.705 44.557 45.100 0.269 0.000 0.803 194 G HN 0.639 nan 8.290 nan 0.000 0.572 195 H N 0.576 119.811 119.070 0.274 0.000 2.679 195 H HA 0.329 4.886 4.556 0.001 0.000 0.360 195 H C -0.750 174.745 175.328 0.278 0.000 1.105 195 H CA -0.490 55.691 56.048 0.222 0.000 1.196 195 H CB 2.422 32.261 29.762 0.128 0.000 1.636 195 H HN 0.726 nan 8.280 nan 0.000 0.531 196 D N 0.997 121.576 120.400 0.298 0.000 2.414 196 D HA 0.125 4.766 4.640 0.002 0.000 0.259 196 D C 1.280 177.690 176.300 0.184 0.000 1.269 196 D CA -0.401 53.743 54.000 0.240 0.000 1.028 196 D CB 0.436 41.290 40.800 0.089 0.000 1.093 196 D HN 0.450 nan 8.370 nan 0.000 0.545 197 A N -0.509 122.393 122.820 0.137 0.000 2.070 197 A HA -0.139 4.181 4.320 0.002 0.000 0.220 197 A C 1.298 178.927 177.584 0.075 0.000 1.159 197 A CA 1.343 53.437 52.037 0.095 0.000 0.656 197 A CB -0.489 18.556 19.000 0.075 0.000 0.800 197 A HN 0.537 nan 8.150 nan 0.000 0.453 198 D N -1.508 118.939 120.400 0.079 0.000 2.349 198 D HA 0.260 4.901 4.640 0.002 0.000 0.214 198 D C 1.313 177.658 176.300 0.075 0.000 1.063 198 D CA 0.975 55.013 54.000 0.063 0.000 0.847 198 D CB 0.227 41.058 40.800 0.051 0.000 0.933 198 D HN 0.564 nan 8.370 nan 0.000 0.513 199 G N 0.652 109.518 108.800 0.110 0.000 2.141 199 G HA2 -0.269 3.692 3.960 0.002 0.000 0.242 199 G HA3 -0.269 3.692 3.960 0.002 0.000 0.242 199 G C 0.337 175.372 174.900 0.226 0.000 0.982 199 G CA 0.161 45.341 45.100 0.132 0.000 0.662 199 G HN 0.273 nan 8.290 nan 0.000 0.527 200 V N 1.889 121.913 119.914 0.183 0.000 2.509 200 V HA 0.492 4.613 4.120 0.002 0.000 0.284 200 V C 1.411 177.569 176.094 0.107 0.000 1.047 200 V CA -0.802 61.584 62.300 0.143 0.000 0.952 200 V CB 1.595 33.459 31.823 0.069 0.000 0.988 200 V HN 0.349 nan 8.190 nan 0.000 0.469 201 L N 4.759 125.994 121.223 0.020 0.000 2.578 201 L HA 0.143 4.483 4.340 0.002 0.000 0.279 201 L C 0.310 177.121 176.870 -0.098 0.000 1.227 201 L CA 0.784 55.523 54.840 -0.169 0.000 0.900 201 L CB -0.077 41.913 42.059 -0.115 0.000 1.144 201 L HN 0.670 nan 8.230 nan 0.000 0.496 202 K N 2.804 123.141 120.400 -0.104 0.000 2.525 202 K HA 0.276 4.597 4.320 0.002 0.000 0.254 202 K C -1.287 175.262 176.600 -0.085 0.000 0.934 202 K CA -0.851 55.356 56.287 -0.134 0.000 0.802 202 K CB 1.553 33.889 32.500 -0.274 0.000 1.295 202 K HN 0.369 nan 8.250 nan 0.000 0.433 203 Q N 3.452 123.192 119.800 -0.100 0.000 2.314 203 Q HA 0.219 4.560 4.340 0.002 0.000 0.257 203 Q C -0.918 175.035 176.000 -0.079 0.000 0.975 203 Q CA 0.017 55.819 55.803 -0.001 0.000 0.933 203 Q CB 0.454 29.201 28.738 0.015 0.000 1.195 203 Q HN 0.400 nan 8.270 nan 0.000 0.426 204 F N 2.897 122.851 119.950 0.007 0.000 2.411 204 F HA 0.136 4.664 4.527 0.001 0.000 0.350 204 F C 1.254 177.056 175.800 0.002 0.000 1.114 204 F CA -0.463 57.494 58.000 -0.072 0.000 1.135 204 F CB 0.760 39.610 39.000 -0.250 0.000 1.120 204 F HN 0.469 nan 8.300 nan 0.000 0.495 205 N N 2.820 121.643 118.700 0.205 0.000 2.238 205 N HA 0.083 4.824 4.740 0.002 0.000 0.235 205 N C -1.188 174.494 175.510 0.286 0.000 1.209 205 N CA -0.232 52.949 53.050 0.218 0.000 0.879 205 N CB -0.179 38.417 38.487 0.183 0.000 1.136 205 N HN 0.549 nan 8.380 nan 0.000 0.517 206 Y N -2.657 117.743 120.300 0.166 0.000 2.609 206 Y HA 0.536 5.087 4.550 0.001 0.000 0.336 206 Y C -1.475 174.513 175.900 0.148 0.000 1.129 206 Y CA -1.371 56.815 58.100 0.143 0.000 1.040 206 Y CB 0.614 39.163 38.460 0.147 0.000 1.310 206 Y HN -0.260 nan 8.280 nan 0.000 0.460 207 D N 2.875 123.368 120.400 0.154 0.000 2.359 207 D HA 0.003 4.644 4.640 0.002 0.000 0.250 207 D C 0.696 177.078 176.300 0.137 0.000 1.264 207 D CA 0.359 54.376 54.000 0.029 0.000 0.911 207 D CB 1.459 42.267 40.800 0.014 0.000 1.056 207 D HN 0.929 nan 8.370 nan 0.000 0.499 208 E N 1.971 122.107 120.200 -0.107 0.000 2.209 208 E HA -0.159 4.192 4.350 0.002 0.000 0.196 208 E C 1.529 178.179 176.600 0.084 0.000 0.993 208 E CA 0.560 56.977 56.400 0.028 0.000 0.819 208 E CB 0.357 29.906 29.700 -0.251 0.000 0.745 208 E HN 0.214 nan 8.360 nan 0.000 0.477 209 V N 0.949 120.871 119.914 0.013 0.000 3.041 209 V HA -0.007 4.114 4.120 0.002 0.000 0.260 209 V C 1.010 177.167 176.094 0.104 0.000 1.105 209 V CA 0.367 62.682 62.300 0.024 0.000 1.125 209 V CB -0.177 31.626 31.823 -0.033 0.000 0.730 209 V HN 0.158 nan 8.190 nan 0.000 0.479 210 I N 1.087 121.758 120.570 0.168 0.000 2.692 210 I HA 0.099 4.270 4.170 0.002 0.000 0.284 210 I C 0.613 176.847 176.117 0.195 0.000 1.159 210 I CA 0.555 62.003 61.300 0.246 0.000 1.423 210 I CB 0.257 38.477 38.000 0.367 0.000 1.380 210 I HN 0.088 nan 8.210 nan 0.000 0.580 211 R N 7.342 128.006 120.500 0.274 0.000 2.312 211 R HA 0.248 4.589 4.340 0.002 0.000 0.310 211 R C -1.837 174.301 176.300 -0.269 0.000 1.064 211 R CA -1.458 54.584 56.100 -0.097 0.000 0.983 211 R CB 1.083 31.247 30.300 -0.227 0.000 1.139 211 R HN 0.412 nan 8.270 nan 0.000 0.536 212 P HA -0.177 nan 4.420 nan 0.000 0.226 212 P C 0.725 177.768 177.300 -0.428 0.000 1.153 212 P CA 1.006 63.660 63.100 -0.744 0.000 0.777 212 P CB 0.361 31.058 31.700 -1.671 0.000 0.794 213 E N -0.055 119.941 120.200 -0.339 0.000 2.482 213 E HA -0.026 4.325 4.350 0.002 0.000 0.196 213 E C -0.138 176.338 176.600 -0.207 0.000 1.047 213 E CA 0.402 56.664 56.400 -0.230 0.000 0.869 213 E CB -1.257 28.332 29.700 -0.186 0.000 0.836 213 E HN 0.053 nan 8.360 nan 0.000 0.520 214 T N 2.475 116.868 114.554 -0.270 0.000 2.908 214 T HA 0.173 4.524 4.350 0.002 0.000 0.301 214 T C 0.235 174.846 174.700 -0.149 0.000 1.019 214 T CA 0.832 62.769 62.100 -0.272 0.000 1.152 214 T CB 0.747 69.327 68.868 -0.480 0.000 0.966 214 T HN 0.394 nan 8.240 nan 0.000 0.540 215 T N -0.811 113.678 114.554 -0.108 0.000 2.896 215 T HA 0.434 4.784 4.350 0.002 0.000 0.297 215 T C 1.229 175.906 174.700 -0.039 0.000 1.108 215 T CA -0.935 61.130 62.100 -0.059 0.000 1.004 215 T CB 1.185 70.024 68.868 -0.049 0.000 1.159 215 T HN 0.121 nan 8.240 nan 0.000 0.499 216 V N 1.238 121.142 119.914 -0.015 0.000 2.392 216 V HA -0.136 3.985 4.120 0.002 0.000 0.249 216 V C 2.613 178.704 176.094 -0.005 0.000 1.059 216 V CA 2.139 64.439 62.300 0.000 0.000 1.051 216 V CB -1.053 30.777 31.823 0.012 0.000 0.658 216 V HN 0.915 nan 8.190 nan 0.000 0.455 217 E N 0.781 120.974 120.200 -0.011 0.000 2.058 217 E HA -0.201 4.150 4.350 0.002 0.000 0.194 217 E C 2.274 178.863 176.600 -0.019 0.000 0.997 217 E CA 1.714 58.107 56.400 -0.013 0.000 0.801 217 E CB -0.709 28.982 29.700 -0.015 0.000 0.746 217 E HN 0.591 nan 8.360 nan 0.000 0.450 218 A N 0.432 123.234 122.820 -0.031 0.000 1.898 218 A HA -0.114 4.207 4.320 0.002 0.000 0.216 218 A C 2.218 179.783 177.584 -0.033 0.000 1.181 218 A CA 1.117 53.131 52.037 -0.039 0.000 0.620 218 A CB -0.679 18.285 19.000 -0.059 0.000 0.819 218 A HN 0.203 nan 8.150 nan 0.000 0.442 219 L N 0.611 121.817 121.223 -0.029 0.000 2.131 219 L HA -0.173 4.168 4.340 0.002 0.000 0.210 219 L C 2.824 179.693 176.870 -0.003 0.000 1.092 219 L CA 1.480 56.312 54.840 -0.013 0.000 0.759 219 L CB -0.447 41.614 42.059 0.003 0.000 0.903 219 L HN 0.600 nan 8.230 nan 0.000 0.435 220 S N -1.372 114.327 115.700 -0.001 0.000 2.507 220 S HA -0.130 4.341 4.470 0.002 0.000 0.235 220 S C 1.889 176.487 174.600 -0.002 0.000 0.988 220 S CA 1.094 59.296 58.200 0.003 0.000 0.944 220 S CB -0.676 62.527 63.200 0.004 0.000 0.762 220 S HN 0.585 nan 8.310 nan 0.000 0.526 221 T N -0.194 114.355 114.554 -0.009 0.000 3.067 221 T HA 0.324 4.674 4.350 0.002 0.000 0.261 221 T C 0.705 175.398 174.700 -0.011 0.000 1.110 221 T CA -0.261 61.833 62.100 -0.011 0.000 1.113 221 T CB -0.562 68.297 68.868 -0.015 0.000 0.917 221 T HN 0.360 nan 8.240 nan 0.000 0.499 222 L N 1.870 123.086 121.223 -0.012 0.000 2.452 222 L HA 0.404 4.745 4.340 0.002 0.000 0.267 222 L C 0.781 177.640 176.870 -0.017 0.000 1.188 222 L CA -1.036 53.794 54.840 -0.016 0.000 0.821 222 L CB 0.430 42.478 42.059 -0.017 0.000 1.102 222 L HN 0.070 nan 8.230 nan 0.000 0.470 223 R N 1.535 122.021 120.500 -0.024 0.000 2.500 223 R HA 0.364 4.705 4.340 0.002 0.000 0.275 223 R C -2.255 174.017 176.300 -0.046 0.000 1.051 223 R CA -2.226 53.858 56.100 -0.027 0.000 1.088 223 R CB -0.044 30.242 30.300 -0.024 0.000 1.063 223 R HN 0.283 nan 8.270 nan 0.000 0.511 224 P HA -0.006 nan 4.420 nan 0.000 0.267 224 P C 0.051 177.256 177.300 -0.158 0.000 1.200 224 P CA 0.280 63.333 63.100 -0.080 0.000 0.772 224 P CB 0.552 32.234 31.700 -0.030 0.000 0.855 225 A N 1.729 124.340 122.820 -0.349 0.000 2.016 225 A HA -0.016 4.305 4.320 0.002 0.000 0.217 225 A C 0.803 178.056 177.584 -0.552 0.000 1.162 225 A CA 1.419 53.108 52.037 -0.580 0.000 0.662 225 A CB -0.764 17.622 19.000 -1.024 0.000 0.812 225 A HN 0.447 nan 8.150 nan 0.000 0.450 226 F N -0.857 119.100 119.950 0.011 0.000 2.283 226 F HA 0.323 4.851 4.527 0.002 0.000 0.190 226 F C 0.506 176.305 175.800 -0.003 0.000 1.255 226 F CA -1.141 56.857 58.000 -0.004 0.000 1.215 226 F CB -0.985 38.000 39.000 -0.025 0.000 1.703 226 F HN -0.005 nan 8.300 nan 0.000 0.386 227 D N 1.886 122.418 120.400 0.220 0.000 2.417 227 D HA 0.138 4.779 4.640 0.002 0.000 0.250 227 D C -1.972 174.367 176.300 0.065 0.000 1.166 227 D CA -1.195 52.868 54.000 0.105 0.000 0.881 227 D CB 1.130 41.974 40.800 0.074 0.000 1.164 227 D HN -0.081 nan 8.370 nan 0.000 0.467 228 P HA -0.107 nan 4.420 nan 0.000 0.222 228 P C 0.878 178.191 177.300 0.021 0.000 1.147 228 P CA 0.437 63.552 63.100 0.025 0.000 0.790 228 P CB 0.340 32.051 31.700 0.019 0.000 0.780 229 V N -0.747 119.181 119.914 0.024 0.000 2.795 229 V HA -0.024 4.097 4.120 0.002 0.000 0.243 229 V C 2.005 178.112 176.094 0.021 0.000 1.069 229 V CA 1.974 64.285 62.300 0.019 0.000 1.089 229 V CB -0.581 31.251 31.823 0.015 0.000 0.756 229 V HN 0.213 nan 8.190 nan 0.000 0.471 230 S N -0.257 115.460 115.700 0.028 0.000 2.540 230 S HA 0.275 4.746 4.470 0.002 0.000 0.222 230 S C 1.140 175.765 174.600 0.041 0.000 1.008 230 S CA 0.266 58.482 58.200 0.028 0.000 0.939 230 S CB 0.284 63.497 63.200 0.021 0.000 0.865 230 S HN 0.454 nan 8.310 nan 0.000 0.499 231 G N 1.527 110.360 108.800 0.056 0.000 2.491 231 G HA2 0.393 4.354 3.960 0.002 0.000 0.242 231 G HA3 0.393 4.354 3.960 0.002 0.000 0.242 231 G C 0.725 175.657 174.900 0.054 0.000 1.266 231 G CA 0.365 45.515 45.100 0.083 0.000 0.844 231 G HN 0.428 nan 8.290 nan 0.000 0.571 232 T N -1.723 112.870 114.554 0.066 0.000 2.987 232 T HA 0.131 4.482 4.350 0.002 0.000 0.248 232 T C 0.955 175.681 174.700 0.044 0.000 0.997 232 T CA -0.010 62.119 62.100 0.048 0.000 1.013 232 T CB -0.111 68.788 68.868 0.051 0.000 1.077 232 T HN 0.266 nan 8.240 nan 0.000 0.483 233 V N 4.044 123.995 119.914 0.061 0.000 2.694 233 V HA 0.405 4.526 4.120 0.002 0.000 0.306 233 V C 1.010 177.065 176.094 -0.066 0.000 1.054 233 V CA 0.585 62.913 62.300 0.046 0.000 1.161 233 V CB 0.506 32.386 31.823 0.095 0.000 0.916 233 V HN 0.868 nan 8.190 nan 0.000 0.490 234 T N 1.480 116.027 114.554 -0.012 0.000 2.888 234 T HA 0.679 5.030 4.350 0.002 0.000 0.288 234 T C 0.956 175.645 174.700 -0.018 0.000 1.063 234 T CA -0.149 61.917 62.100 -0.055 0.000 1.010 234 T CB 1.914 70.769 68.868 -0.021 0.000 1.214 234 T HN 0.679 nan 8.240 nan 0.000 0.533 235 A N 0.238 123.037 122.820 -0.036 0.000 2.019 235 A HA 0.203 4.524 4.320 0.002 0.000 0.219 235 A C 2.244 179.841 177.584 0.021 0.000 1.164 235 A CA 1.784 53.817 52.037 -0.006 0.000 0.644 235 A CB -1.521 17.470 19.000 -0.015 0.000 0.805 235 A HN 1.177 nan 8.150 nan 0.000 0.449 236 G N -1.116 107.699 108.800 0.025 0.000 2.650 236 G HA2 0.065 4.026 3.960 0.002 0.000 0.214 236 G HA3 0.065 4.026 3.960 0.002 0.000 0.214 236 G C 1.199 176.152 174.900 0.088 0.000 1.136 236 G CA 1.540 46.669 45.100 0.048 0.000 0.789 236 G HN 0.742 nan 8.290 nan 0.000 0.536 237 T N -2.702 111.908 114.554 0.092 0.000 3.182 237 T HA 0.462 4.813 4.350 0.002 0.000 0.277 237 T C 0.554 175.336 174.700 0.138 0.000 1.013 237 T CA -0.291 61.891 62.100 0.136 0.000 0.900 237 T CB 0.643 69.601 68.868 0.150 0.000 1.098 237 T HN -0.020 nan 8.240 nan 0.000 0.543 238 S N 2.151 117.889 115.700 0.062 0.000 2.681 238 S HA 0.655 5.126 4.470 0.002 0.000 0.299 238 S C 0.175 174.686 174.600 -0.148 0.000 1.113 238 S CA -0.814 57.312 58.200 -0.123 0.000 1.013 238 S CB 1.557 64.691 63.200 -0.110 0.000 1.076 238 S HN 0.681 nan 8.310 nan 0.000 0.534 239 S N 1.268 116.804 115.700 -0.273 0.000 2.558 239 S HA 0.417 4.888 4.470 0.002 0.000 0.291 239 S C 0.425 174.983 174.600 -0.070 0.000 1.306 239 S CA -0.636 57.483 58.200 -0.135 0.000 1.056 239 S CB 0.031 63.167 63.200 -0.107 0.000 0.836 239 S HN 0.925 nan 8.310 nan 0.000 0.504 240 A N 2.940 125.739 122.820 -0.035 0.000 2.327 240 A HA 0.490 4.811 4.320 0.002 0.000 0.255 240 A C 0.224 177.797 177.584 -0.019 0.000 1.099 240 A CA -0.665 51.363 52.037 -0.015 0.000 0.801 240 A CB -0.054 18.942 19.000 -0.006 0.000 1.062 240 A HN 0.910 nan 8.150 nan 0.000 0.496 241 L N 2.103 123.314 121.223 -0.020 0.000 2.270 241 L HA 0.351 4.692 4.340 0.002 0.000 0.286 241 L C 0.343 177.183 176.870 -0.050 0.000 1.059 241 L CA -0.167 54.655 54.840 -0.030 0.000 0.839 241 L CB 0.617 42.664 42.059 -0.020 0.000 1.221 241 L HN 0.843 nan 8.230 nan 0.000 0.431 242 S N 1.003 116.665 115.700 -0.062 0.000 2.638 242 S HA 0.624 5.095 4.470 0.002 0.000 0.302 242 S C -1.041 173.488 174.600 -0.118 0.000 1.096 242 S CA -1.106 57.040 58.200 -0.089 0.000 0.953 242 S CB 2.597 65.752 63.200 -0.075 0.000 1.107 242 S HN 0.328 nan 8.310 nan 0.000 0.503 243 D N 0.224 120.532 120.400 -0.153 0.000 2.217 243 D HA 0.758 5.399 4.640 0.002 0.000 0.243 243 D C 0.102 176.358 176.300 -0.073 0.000 1.054 243 D CA 0.001 53.865 54.000 -0.227 0.000 0.838 243 D CB 1.502 42.007 40.800 -0.493 0.000 1.162 243 D HN 0.955 nan 8.370 nan 0.000 0.472 244 G N -0.534 108.203 108.800 -0.104 0.000 2.523 244 G HA2 0.648 4.609 3.960 0.002 0.000 0.291 244 G HA3 0.648 4.609 3.960 0.002 0.000 0.291 244 G C -1.883 172.974 174.900 -0.071 0.000 1.450 244 G CA -0.540 44.519 45.100 -0.068 0.000 0.790 244 G HN 0.570 nan 8.290 nan 0.000 0.496 245 A N -1.097 121.691 122.820 -0.054 0.000 2.515 245 A HA 1.097 5.418 4.320 0.002 0.000 0.296 245 A C -0.237 177.315 177.584 -0.052 0.000 1.094 245 A CA 0.063 52.084 52.037 -0.026 0.000 0.718 245 A CB 1.703 20.774 19.000 0.118 0.000 1.307 245 A HN 2.492 nan 8.150 nan 0.000 0.408 246 A N -0.449 122.293 122.820 -0.130 0.000 2.556 246 A HA 1.034 5.355 4.320 0.002 0.000 0.294 246 A C -0.343 177.144 177.584 -0.161 0.000 1.091 246 A CA 0.036 52.005 52.037 -0.114 0.000 0.704 246 A CB 1.384 20.311 19.000 -0.122 0.000 1.300 246 A HN 2.680 nan 8.150 nan 0.000 0.406 253 E N 1.425 121.634 120.200 0.016 0.000 2.118 253 E HA -0.124 4.227 4.350 0.002 0.000 0.195 253 E C 1.609 178.216 176.600 0.012 0.000 0.992 253 E CA 1.840 58.249 56.400 0.015 0.000 0.804 253 E CB -0.244 29.464 29.700 0.012 0.000 0.741 253 E HN 0.635 nan 8.360 nan 0.000 0.458 254 S N 0.331 116.038 115.700 0.011 0.000 2.359 254 S HA -0.233 4.238 4.470 0.002 0.000 0.223 254 S C 1.892 176.498 174.600 0.010 0.000 1.039 254 S CA 1.575 59.780 58.200 0.009 0.000 1.042 254 S CB -0.330 62.876 63.200 0.009 0.000 0.915 254 S HN 0.185 nan 8.310 nan 0.000 0.439 255 R N 1.864 122.372 120.500 0.013 0.000 2.096 255 R HA 0.089 4.430 4.340 0.002 0.000 0.235 255 R C 2.160 178.468 176.300 0.013 0.000 1.127 255 R CA 1.598 57.706 56.100 0.013 0.000 0.968 255 R CB -1.025 29.286 30.300 0.017 0.000 0.861 255 R HN 0.323 nan 8.270 nan 0.000 0.440 256 A N 0.727 123.555 122.820 0.014 0.000 1.908 256 A HA -0.168 4.153 4.320 0.002 0.000 0.218 256 A C 2.181 179.771 177.584 0.010 0.000 1.181 256 A CA 1.638 53.683 52.037 0.013 0.000 0.627 256 A CB -0.480 18.529 19.000 0.015 0.000 0.818 256 A HN 0.362 nan 8.150 nan 0.000 0.445 257 R N -0.399 120.106 120.500 0.009 0.000 2.073 257 R HA -0.153 4.188 4.340 0.002 0.000 0.234 257 R C 2.109 178.412 176.300 0.005 0.000 1.134 257 R CA 1.638 57.742 56.100 0.006 0.000 0.952 257 R CB -0.443 29.860 30.300 0.005 0.000 0.850 257 R HN 0.705 nan 8.270 nan 0.000 0.433 258 E N 0.706 120.909 120.200 0.006 0.000 2.130 258 E HA -0.188 4.163 4.350 0.002 0.000 0.196 258 E C 1.814 178.417 176.600 0.005 0.000 0.998 258 E CA 1.130 57.533 56.400 0.006 0.000 0.806 258 E CB -0.089 29.614 29.700 0.006 0.000 0.738 258 E HN 0.319 nan 8.360 nan 0.000 0.459 259 L N -0.659 120.568 121.223 0.006 0.000 2.558 259 L HA 0.167 4.508 4.340 0.002 0.000 0.225 259 L C 1.206 178.079 176.870 0.004 0.000 1.128 259 L CA 0.255 55.098 54.840 0.006 0.000 0.868 259 L CB -0.077 41.986 42.059 0.007 0.000 1.006 259 L HN 0.290 nan 8.230 nan 0.000 0.454 260 G N 1.379 110.181 108.800 0.004 0.000 2.198 260 G HA2 -0.265 3.696 3.960 0.002 0.000 0.257 260 G HA3 -0.265 3.696 3.960 0.002 0.000 0.257 260 G C -0.043 174.859 174.900 0.003 0.000 1.042 260 G CA -0.105 44.996 45.100 0.003 0.000 0.791 260 G HN 0.251 nan 8.290 nan 0.000 0.502 261 L N -0.252 120.974 121.223 0.004 0.000 2.282 261 L HA 0.471 4.812 4.340 0.002 0.000 0.288 261 L C 0.818 177.691 176.870 0.004 0.000 1.033 261 L CA -0.922 53.921 54.840 0.005 0.000 0.807 261 L CB 1.656 43.719 42.059 0.008 0.000 1.209 261 L HN 0.120 nan 8.230 nan 0.000 0.423 262 K N 4.456 124.857 120.400 0.002 0.000 2.349 262 K HA 0.283 4.603 4.320 0.002 0.000 0.288 262 K C -2.269 174.332 176.600 0.002 0.000 1.058 262 K CA -1.459 54.828 56.287 -0.000 0.000 0.953 262 K CB 0.805 33.303 32.500 -0.004 0.000 0.997 262 K HN 0.236 nan 8.250 nan 0.000 0.477 263 P HA 0.055 nan 4.420 nan 0.000 0.268 263 P C -0.223 177.079 177.300 0.004 0.000 1.205 263 P CA -0.010 63.096 63.100 0.011 0.000 0.771 263 P CB 0.707 32.417 31.700 0.017 0.000 0.858 264 R N 1.731 122.233 120.500 0.003 0.000 2.161 264 R HA 0.373 4.714 4.340 0.002 0.000 0.213 264 R C 0.526 176.819 176.300 -0.011 0.000 1.055 264 R CA 0.618 56.711 56.100 -0.012 0.000 0.996 264 R CB 0.201 30.487 30.300 -0.023 0.000 0.901 264 R HN 0.554 nan 8.270 nan 0.000 0.456 265 A N 0.485 123.318 122.820 0.022 0.000 2.586 265 A HA 0.545 4.866 4.320 0.002 0.000 0.291 265 A C -1.553 176.107 177.584 0.127 0.000 1.062 265 A CA -0.789 51.289 52.037 0.070 0.000 0.666 265 A CB 1.345 20.383 19.000 0.064 0.000 1.281 265 A HN 0.115 nan 8.150 nan 0.000 0.421 266 R N 0.625 121.221 120.500 0.160 0.000 2.740 266 R HA 0.699 5.040 4.340 0.002 0.000 0.282 266 R C -1.318 175.066 176.300 0.140 0.000 0.969 266 R CA -0.767 55.409 56.100 0.128 0.000 0.918 266 R CB 1.142 31.485 30.300 0.072 0.000 1.175 266 R HN 0.691 nan 8.270 nan 0.000 0.464 267 I N 4.509 125.108 120.570 0.049 0.000 2.452 267 I HA 0.078 4.249 4.170 0.002 0.000 0.287 267 I C 1.509 177.566 176.117 -0.101 0.000 1.079 267 I CA 0.242 61.470 61.300 -0.121 0.000 1.387 267 I CB 1.171 39.073 38.000 -0.163 0.000 1.404 267 I HN 0.679 nan 8.210 nan 0.000 0.522 268 R N 4.159 124.584 120.500 -0.125 0.000 2.146 268 R HA 0.076 4.417 4.340 0.002 0.000 0.206 268 R C 0.466 176.687 176.300 -0.132 0.000 1.049 268 R CA 0.808 56.863 56.100 -0.075 0.000 1.029 268 R CB 0.451 30.747 30.300 -0.007 0.000 0.949 268 R HN 0.831 nan 8.270 nan 0.000 0.471 272 V N 2.311 122.263 119.914 0.063 0.000 2.760 272 V HA 0.861 4.982 4.120 0.002 0.000 0.309 272 V C -0.916 175.198 176.094 0.032 0.000 1.077 272 V CA 0.138 62.476 62.300 0.063 0.000 0.910 272 V CB 1.942 33.815 31.823 0.084 0.000 1.008 272 V HN 2.207 nan 8.190 nan 0.000 0.424 273 V N 3.116 123.045 119.914 0.025 0.000 3.114 273 V HA 1.043 5.164 4.120 0.002 0.000 0.308 273 V C 0.108 176.220 176.094 0.030 0.000 1.168 273 V CA -0.054 62.259 62.300 0.021 0.000 1.015 273 V CB 1.546 33.375 31.823 0.010 0.000 1.050 273 V HN 1.192 nan 8.190 nan 0.000 0.433 274 G N -0.067 108.755 108.800 0.036 0.000 2.437 274 G HA2 0.753 4.713 3.960 0.002 0.000 0.319 274 G HA3 0.753 4.713 3.960 0.002 0.000 0.319 274 G C -0.279 174.659 174.900 0.064 0.000 1.158 274 G CA -0.036 45.092 45.100 0.047 0.000 0.899 274 G HN 1.988 nan 8.290 nan 0.000 0.502 275 C N -0.678 118.671 119.300 0.081 0.000 3.316 275 C HA 0.659 5.120 4.460 0.002 0.000 0.360 275 C C -0.587 174.457 174.990 0.091 0.000 1.560 275 C CA -1.131 57.956 59.018 0.116 0.000 1.229 275 C CB 1.420 29.284 27.740 0.207 0.000 1.823 275 C HN 0.604 nan 8.230 nan 0.000 0.440 276 D N 2.470 122.919 120.400 0.082 0.000 2.412 276 D HA 0.229 4.870 4.640 0.002 0.000 0.257 276 D C -0.949 175.375 176.300 0.039 0.000 1.217 276 D CA -1.346 52.677 54.000 0.039 0.000 0.897 276 D CB 1.083 41.883 40.800 -0.001 0.000 1.132 276 D HN 0.432 nan 8.370 nan 0.000 0.493 277 P HA -0.129 nan 4.420 nan 0.000 0.222 277 P C 0.935 178.238 177.300 0.006 0.000 1.147 277 P CA 0.723 63.843 63.100 0.034 0.000 0.790 277 P CB 0.108 31.833 31.700 0.042 0.000 0.780 278 S N -1.887 113.808 115.700 -0.010 0.000 2.593 278 S HA 0.114 4.585 4.470 0.002 0.000 0.217 278 S C 0.976 175.545 174.600 -0.051 0.000 0.966 278 S CA -0.239 57.939 58.200 -0.037 0.000 0.914 278 S CB -0.692 62.485 63.200 -0.038 0.000 0.776 278 S HN 0.022 nan 8.310 nan 0.000 0.523 282 Y N 2.203 122.508 120.300 0.010 0.000 2.516 282 Y HA 0.213 4.764 4.550 0.001 0.000 0.291 282 Y C 2.274 178.177 175.900 0.006 0.000 1.131 282 Y CA 1.448 59.550 58.100 0.002 0.000 1.281 282 Y CB -0.098 38.367 38.460 0.008 0.000 1.013 282 Y HN 0.102 nan 8.280 nan 0.000 0.554 283 G N 1.417 110.192 108.800 -0.041 0.000 2.547 283 G HA2 -0.305 3.656 3.960 0.002 0.000 0.221 283 G HA3 -0.305 3.656 3.960 0.002 0.000 0.221 283 G C -0.473 174.320 174.900 -0.178 0.000 1.140 283 G CA 1.108 46.147 45.100 -0.102 0.000 0.760 283 G HN 0.367 nan 8.290 nan 0.000 0.583 284 P HA -0.023 nan 4.420 nan 0.000 0.219 284 P C 1.998 179.188 177.300 -0.184 0.000 1.146 284 P CA 0.662 63.689 63.100 -0.122 0.000 0.808 284 P CB 0.006 31.654 31.700 -0.087 0.000 0.779 285 V N 1.299 120.998 119.914 -0.357 0.000 2.229 285 V HA -0.110 4.011 4.120 0.002 0.000 0.243 285 V C -0.424 175.506 176.094 -0.272 0.000 1.042 285 V CA 2.605 64.688 62.300 -0.362 0.000 1.000 285 V CB -2.370 29.119 31.823 -0.558 0.000 0.637 285 V HN 0.181 nan 8.190 nan 0.000 0.446 286 P HA -0.088 nan 4.420 nan 0.000 0.219 286 P C 1.523 178.770 177.300 -0.088 0.000 1.150 286 P CA 1.954 64.967 63.100 -0.145 0.000 0.814 286 P CB -0.034 31.608 31.700 -0.096 0.000 0.787 287 A N 0.165 122.929 122.820 -0.094 0.000 1.898 287 A HA -0.103 4.218 4.320 0.002 0.000 0.216 287 A C 2.476 180.043 177.584 -0.028 0.000 1.181 287 A CA 1.921 53.933 52.037 -0.041 0.000 0.620 287 A CB -1.403 17.581 19.000 -0.026 0.000 0.819 287 A HN 0.147 nan 8.150 nan 0.000 0.442 288 S N -0.262 115.418 115.700 -0.033 0.000 2.368 288 S HA -0.108 4.363 4.470 0.002 0.000 0.224 288 S C 1.940 176.536 174.600 -0.007 0.000 1.029 288 S CA 1.487 59.688 58.200 0.002 0.000 0.988 288 S CB -0.202 63.017 63.200 0.030 0.000 0.838 288 S HN 0.608 nan 8.310 nan 0.000 0.462 289 K N 0.716 121.100 120.400 -0.026 0.000 2.057 289 K HA -0.059 4.262 4.320 0.002 0.000 0.207 289 K C 2.072 178.657 176.600 -0.025 0.000 1.049 289 K CA 1.013 57.288 56.287 -0.020 0.000 0.931 289 K CB -0.322 32.165 32.500 -0.022 0.000 0.714 289 K HN 0.171 nan 8.250 nan 0.000 0.440 290 L N 0.999 122.205 121.223 -0.028 0.000 2.056 290 L HA -0.076 4.265 4.340 0.002 0.000 0.207 290 L C 2.168 179.012 176.870 -0.044 0.000 1.078 290 L CA 1.744 56.565 54.840 -0.031 0.000 0.749 290 L CB -0.701 41.342 42.059 -0.026 0.000 0.901 290 L HN 0.111 nan 8.230 nan 0.000 0.433 291 A N -0.542 122.252 122.820 -0.044 0.000 1.902 291 A HA -0.161 4.160 4.320 0.002 0.000 0.217 291 A C 2.269 179.806 177.584 -0.079 0.000 1.181 291 A CA 1.966 53.964 52.037 -0.066 0.000 0.623 291 A CB -0.861 18.106 19.000 -0.056 0.000 0.818 291 A HN 0.504 nan 8.150 nan 0.000 0.443 292 L N -0.677 120.510 121.223 -0.060 0.000 2.027 292 L HA -0.193 4.147 4.340 0.002 0.000 0.206 292 L C 2.642 179.463 176.870 -0.083 0.000 1.074 292 L CA 1.936 56.730 54.840 -0.077 0.000 0.745 292 L CB -0.413 41.621 42.059 -0.042 0.000 0.898 292 L HN 0.468 nan 8.230 nan 0.000 0.433 293 K N 0.752 121.117 120.400 -0.060 0.000 2.032 293 K HA -0.223 4.098 4.320 0.002 0.000 0.209 293 K C 2.098 178.659 176.600 -0.065 0.000 1.048 293 K CA 1.586 57.840 56.287 -0.054 0.000 0.927 293 K CB 0.031 32.508 32.500 -0.039 0.000 0.712 293 K HN 0.186 nan 8.250 nan 0.000 0.441 294 K N -0.286 120.071 120.400 -0.070 0.000 2.209 294 K HA -0.085 4.236 4.320 0.002 0.000 0.204 294 K C 1.811 178.357 176.600 -0.091 0.000 1.048 294 K CA 1.097 57.338 56.287 -0.077 0.000 0.940 294 K CB 0.003 32.452 32.500 -0.084 0.000 0.729 294 K HN 0.209 nan 8.250 nan 0.000 0.451 295 A N 0.397 123.150 122.820 -0.113 0.000 2.218 295 A HA 0.190 4.511 4.320 0.002 0.000 0.209 295 A C 1.360 178.854 177.584 -0.149 0.000 1.168 295 A CA 0.678 52.630 52.037 -0.142 0.000 0.804 295 A CB -0.257 18.625 19.000 -0.195 0.000 0.834 295 A HN 0.370 nan 8.150 nan 0.000 0.482 296 G N -1.051 107.678 108.800 -0.117 0.000 2.198 296 G HA2 -0.219 3.742 3.960 0.002 0.000 0.260 296 G HA3 -0.219 3.742 3.960 0.002 0.000 0.260 296 G C -0.030 174.786 174.900 -0.140 0.000 1.025 296 G CA 0.738 45.775 45.100 -0.105 0.000 0.769 296 G HN 0.485 nan 8.290 nan 0.000 0.507 297 L N -0.637 120.482 121.223 -0.172 0.000 2.279 297 L HA 0.780 5.121 4.340 0.002 0.000 0.262 297 L C 0.440 177.239 176.870 -0.118 0.000 1.019 297 L CA -1.059 53.657 54.840 -0.207 0.000 0.823 297 L CB 2.133 43.967 42.059 -0.375 0.000 1.358 297 L HN 0.123 nan 8.230 nan 0.000 0.432 298 S N -0.513 115.136 115.700 -0.087 0.000 2.718 298 S HA 0.465 4.936 4.470 0.002 0.000 0.300 298 S C 0.839 175.445 174.600 0.010 0.000 1.117 298 S CA -0.051 58.133 58.200 -0.027 0.000 1.002 298 S CB 1.796 64.994 63.200 -0.004 0.000 1.092 298 S HN 0.723 nan 8.310 nan 0.000 0.542 299 A N 1.411 124.274 122.820 0.073 0.000 1.978 299 A HA -0.114 4.207 4.320 0.002 0.000 0.220 299 A C 2.152 179.869 177.584 0.221 0.000 1.170 299 A CA 2.091 54.248 52.037 0.200 0.000 0.636 299 A CB -1.159 17.954 19.000 0.189 0.000 0.810 299 A HN 0.887 nan 8.150 nan 0.000 0.448 300 S N -0.170 115.604 115.700 0.124 0.000 2.474 300 S HA -0.139 4.332 4.470 0.002 0.000 0.235 300 S C 1.147 175.807 174.600 0.101 0.000 0.997 300 S CA 1.215 59.484 58.200 0.116 0.000 0.949 300 S CB -0.367 62.877 63.200 0.074 0.000 0.766 300 S HN 0.566 nan 8.310 nan 0.000 0.517 301 D N 1.078 121.514 120.400 0.059 0.000 2.277 301 D HA 0.119 4.760 4.640 0.002 0.000 0.208 301 D C 0.344 176.714 176.300 0.115 0.000 0.962 301 D CA 0.366 54.407 54.000 0.068 0.000 0.865 301 D CB -0.019 40.739 40.800 -0.071 0.000 0.939 301 D HN 0.369 nan 8.370 nan 0.000 0.510 302 I N 2.135 122.714 120.570 0.014 0.000 2.471 302 I HA -0.021 4.150 4.170 0.002 0.000 0.286 302 I C 1.235 177.302 176.117 -0.084 0.000 1.079 302 I CA 0.091 61.306 61.300 -0.142 0.000 1.398 302 I CB 0.971 38.573 38.000 -0.663 0.000 1.403 302 I HN -0.164 nan 8.210 nan 0.000 0.530 303 D N 4.761 125.134 120.400 -0.045 0.000 2.301 303 D HA 0.069 4.710 4.640 0.002 0.000 0.206 303 D C 0.209 176.505 176.300 -0.007 0.000 0.979 303 D CA 1.027 55.029 54.000 0.004 0.000 0.874 303 D CB 1.015 41.821 40.800 0.010 0.000 0.968 303 D HN 0.221 nan 8.370 nan 0.000 0.510 304 V N 1.037 120.886 119.914 -0.108 0.000 2.733 304 V HA 0.335 4.456 4.120 0.002 0.000 0.306 304 V C -1.066 174.941 176.094 -0.145 0.000 1.084 304 V CA -0.822 61.461 62.300 -0.028 0.000 0.905 304 V CB 2.200 34.020 31.823 -0.006 0.000 1.010 304 V HN -0.152 nan 8.190 nan 0.000 0.424 305 F N 2.207 122.196 119.950 0.065 0.000 2.508 305 F HA 0.703 5.231 4.527 0.001 0.000 0.325 305 F C 0.528 176.367 175.800 0.064 0.000 1.090 305 F CA -0.400 57.641 58.000 0.069 0.000 0.945 305 F CB 1.951 40.987 39.000 0.059 0.000 1.156 305 F HN 0.392 nan 8.300 nan 0.000 0.463 309 E N 2.278 122.447 120.200 -0.051 0.000 2.122 309 E HA 0.282 4.633 4.350 0.002 0.000 0.288 309 E C 0.622 177.160 176.600 -0.105 0.000 1.260 309 E CA -0.184 56.222 56.400 0.009 0.000 1.344 309 E CB 0.237 30.004 29.700 0.111 0.000 1.337 309 E HN 0.602 nan 8.360 nan 0.000 0.484 310 A N 1.878 124.602 122.820 -0.160 0.000 1.877 310 A HA -0.071 4.250 4.320 0.002 0.000 0.216 310 A C 0.416 177.668 177.584 -0.552 0.000 1.186 310 A CA 1.169 53.031 52.037 -0.292 0.000 0.620 310 A CB 0.063 19.008 19.000 -0.091 0.000 0.822 310 A HN 0.374 nan 8.150 nan 0.000 0.443 311 F N -4.016 115.958 119.950 0.041 0.000 2.581 311 F HA 0.567 5.095 4.527 0.002 0.000 0.311 311 F C 0.989 176.805 175.800 0.026 0.000 1.113 311 F CA -0.415 57.621 58.000 0.061 0.000 0.935 311 F CB 1.669 40.717 39.000 0.079 0.000 1.232 311 F HN 0.064 nan 8.300 nan 0.000 0.445 312 A N 1.890 124.843 122.820 0.222 0.000 1.978 312 A HA -0.044 4.277 4.320 0.002 0.000 0.220 312 A C 2.148 179.734 177.584 0.003 0.000 1.170 312 A CA 2.061 54.140 52.037 0.071 0.000 0.636 312 A CB -0.929 18.186 19.000 0.192 0.000 0.810 312 A HN 0.907 nan 8.150 nan 0.000 0.448 313 A N -1.347 121.544 122.820 0.118 0.000 2.121 313 A HA -0.098 4.223 4.320 0.002 0.000 0.218 313 A C 2.001 179.598 177.584 0.023 0.000 1.154 313 A CA 1.585 53.657 52.037 0.059 0.000 0.679 313 A CB -0.273 18.771 19.000 0.074 0.000 0.795 313 A HN 0.690 nan 8.150 nan 0.000 0.458 314 Q N -1.940 117.896 119.800 0.059 0.000 2.442 314 Q HA 0.206 4.547 4.340 0.002 0.000 0.228 314 Q C 1.773 177.749 176.000 -0.040 0.000 0.902 314 Q CA 0.354 56.177 55.803 0.033 0.000 0.933 314 Q CB 0.002 28.810 28.738 0.116 0.000 1.071 314 Q HN 0.543 nan 8.270 nan 0.000 0.562 315 I N 0.931 121.451 120.570 -0.083 0.000 2.353 315 I HA -0.183 3.988 4.170 0.002 0.000 0.248 315 I C 1.711 177.658 176.117 -0.283 0.000 1.119 315 I CA 1.174 62.370 61.300 -0.174 0.000 1.417 315 I CB -0.007 37.880 38.000 -0.187 0.000 1.078 315 I HN 0.145 nan 8.210 nan 0.000 0.421 316 L N 0.675 121.684 121.223 -0.357 0.000 2.012 316 L HA -0.153 4.188 4.340 0.002 0.000 0.210 316 L C -0.235 176.482 176.870 -0.254 0.000 1.073 316 L CA 1.530 56.171 54.840 -0.331 0.000 0.748 316 L CB -2.063 39.817 42.059 -0.298 0.000 0.891 316 L HN 0.189 nan 8.230 nan 0.000 0.431 317 P HA -0.128 nan 4.420 nan 0.000 0.215 317 P C 1.784 178.843 177.300 -0.401 0.000 1.153 317 P CA 1.356 64.188 63.100 -0.446 0.000 0.853 317 P CB -0.095 31.399 31.700 -0.343 0.000 0.788 318 C N -1.161 118.004 119.300 -0.225 0.000 2.413 318 C HA -0.120 4.341 4.460 0.002 0.000 0.276 318 C C 2.648 177.525 174.990 -0.188 0.000 1.248 318 C CA 0.627 59.543 59.018 -0.171 0.000 1.742 318 C CB -1.735 25.924 27.740 -0.135 0.000 2.017 318 C HN 0.188 nan 8.230 nan 0.000 0.481 319 I N 0.699 121.144 120.570 -0.208 0.000 2.226 319 I HA -0.239 3.932 4.170 0.002 0.000 0.245 319 I C 2.659 178.671 176.117 -0.176 0.000 1.100 319 I CA 1.624 62.798 61.300 -0.211 0.000 1.374 319 I CB -0.497 37.378 38.000 -0.209 0.000 1.057 319 I HN 0.387 nan 8.210 nan 0.000 0.413 320 K N 0.745 121.039 120.400 -0.176 0.000 2.026 320 K HA -0.239 4.082 4.320 0.002 0.000 0.208 320 K C 1.694 178.249 176.600 -0.076 0.000 1.048 320 K CA 1.935 58.151 56.287 -0.118 0.000 0.929 320 K CB -0.046 32.380 32.500 -0.122 0.000 0.713 320 K HN 0.134 nan 8.250 nan 0.000 0.439 321 D N 0.464 120.800 120.400 -0.107 0.000 2.219 321 D HA -0.078 4.563 4.640 0.002 0.000 0.205 321 D C 1.492 177.783 176.300 -0.016 0.000 0.970 321 D CA 0.761 54.759 54.000 -0.003 0.000 0.851 321 D CB 0.159 40.983 40.800 0.040 0.000 0.943 321 D HN 0.208 nan 8.370 nan 0.000 0.488 322 L N -1.123 120.058 121.223 -0.069 0.000 2.591 322 L HA 0.201 4.542 4.340 0.002 0.000 0.228 322 L C 1.291 178.124 176.870 -0.061 0.000 1.133 322 L CA 0.352 55.151 54.840 -0.069 0.000 0.880 322 L CB 0.085 42.073 42.059 -0.118 0.000 1.033 322 L HN 0.130 nan 8.230 nan 0.000 0.450 323 G N 0.449 109.215 108.800 -0.056 0.000 2.149 323 G HA2 -0.242 3.719 3.960 0.002 0.000 0.235 323 G HA3 -0.242 3.719 3.960 0.002 0.000 0.235 323 G C -0.004 174.860 174.900 -0.060 0.000 1.018 323 G CA 0.009 45.086 45.100 -0.037 0.000 0.728 323 G HN 0.222 nan 8.290 nan 0.000 0.508 327 Q N 0.633 120.439 119.800 0.010 0.000 2.247 327 Q HA 0.348 4.689 4.340 0.002 0.000 0.204 327 Q C 1.771 177.794 176.000 0.040 0.000 0.872 327 Q CA 0.016 55.838 55.803 0.032 0.000 0.951 327 Q CB 0.487 29.249 28.738 0.040 0.000 1.099 327 Q HN 0.264 nan 8.270 nan 0.000 0.501 328 I N 0.452 121.042 120.570 0.032 0.000 2.163 328 I HA -0.291 3.880 4.170 0.002 0.000 0.243 328 I C 0.960 177.125 176.117 0.079 0.000 1.085 328 I CA 1.267 62.605 61.300 0.064 0.000 1.347 328 I CB 0.032 38.093 38.000 0.101 0.000 1.044 328 I HN 0.210 nan 8.210 nan 0.000 0.408 329 D N -0.117 120.321 120.400 0.063 0.000 2.323 329 D HA -0.129 4.512 4.640 0.002 0.000 0.209 329 D C 1.945 178.274 176.300 0.049 0.000 0.973 329 D CA 0.650 54.681 54.000 0.052 0.000 0.874 329 D CB 0.025 40.849 40.800 0.040 0.000 0.930 329 D HN 0.421 nan 8.370 nan 0.000 0.521 330 E N 0.358 120.594 120.200 0.059 0.000 2.190 330 E HA -0.019 4.332 4.350 0.002 0.000 0.191 330 E C 1.160 177.812 176.600 0.087 0.000 0.978 330 E CA 0.633 57.070 56.400 0.063 0.000 0.839 330 E CB 0.388 30.127 29.700 0.065 0.000 0.787 330 E HN 0.064 nan 8.360 nan 0.000 0.473 331 K N -0.617 119.857 120.400 0.124 0.000 2.502 331 K HA 0.291 4.612 4.320 0.002 0.000 0.211 331 K C 0.117 176.862 176.600 0.241 0.000 1.259 331 K CA -0.066 56.340 56.287 0.199 0.000 0.983 331 K CB 1.502 34.199 32.500 0.328 0.000 1.054 331 K HN 0.014 nan 8.250 nan 0.000 0.572 332 I N 2.774 123.451 120.570 0.178 0.000 2.354 332 I HA 0.150 4.321 4.170 0.002 0.000 0.292 332 I C -0.789 175.416 176.117 0.147 0.000 0.989 332 I CA -0.769 60.642 61.300 0.185 0.000 1.188 332 I CB 1.289 39.359 38.000 0.116 0.000 1.342 332 I HN 0.131 nan 8.210 nan 0.000 0.457 333 N N 4.906 123.695 118.700 0.149 0.000 2.688 333 N HA -0.192 4.549 4.740 0.002 0.000 0.258 333 N C 0.590 176.130 175.510 0.052 0.000 1.016 333 N CA 0.545 53.657 53.050 0.103 0.000 0.747 333 N CB -0.926 37.629 38.487 0.114 0.000 0.895 333 N HN 0.595 nan 8.380 nan 0.000 0.543 334 L N -1.091 120.162 121.223 0.050 0.000 2.275 334 L HA -0.061 4.280 4.340 0.002 0.000 0.215 334 L C 1.122 177.977 176.870 -0.025 0.000 1.119 334 L CA 0.879 55.726 54.840 0.012 0.000 0.790 334 L CB -0.081 41.985 42.059 0.010 0.000 0.919 334 L HN 0.220 nan 8.230 nan 0.000 0.443 335 N N 0.256 118.950 118.700 -0.010 0.000 2.321 335 N HA 0.238 4.979 4.740 0.002 0.000 0.242 335 N C 0.634 176.196 175.510 0.087 0.000 1.141 335 N CA 0.712 53.739 53.050 -0.038 0.000 0.864 335 N CB 0.807 39.211 38.487 -0.138 0.000 1.100 335 N HN 0.317 nan 8.380 nan 0.000 0.510 336 G N -0.923 107.894 108.800 0.029 0.000 2.725 336 G HA2 0.107 4.068 3.960 0.002 0.000 0.220 336 G HA3 0.107 4.068 3.960 0.002 0.000 0.220 336 G C -0.075 174.837 174.900 0.020 0.000 1.357 336 G CA -0.493 44.602 45.100 -0.008 0.000 0.866 336 G HN 0.589 nan 8.290 nan 0.000 0.548 337 G N -3.195 105.589 108.800 -0.027 0.000 2.753 337 G HA2 0.764 4.725 3.960 0.002 0.000 0.303 337 G HA3 0.764 4.725 3.960 0.002 0.000 0.303 337 G C 0.987 175.859 174.900 -0.046 0.000 1.242 337 G CA 1.148 46.245 45.100 -0.005 0.000 0.810 337 G HN 2.076 nan 8.290 nan 0.000 0.515 338 A N -0.681 122.116 122.820 -0.040 0.000 2.125 338 A HA 0.130 4.451 4.320 0.002 0.000 0.219 338 A C 2.258 179.796 177.584 -0.076 0.000 1.156 338 A CA 1.422 53.424 52.037 -0.057 0.000 0.671 338 A CB -0.584 18.366 19.000 -0.084 0.000 0.794 338 A HN 0.503 nan 8.150 nan 0.000 0.459 339 I N -0.551 119.971 120.570 -0.080 0.000 2.226 339 I HA -0.293 3.878 4.170 0.002 0.000 0.245 339 I C 2.859 178.825 176.117 -0.251 0.000 1.100 339 I CA 1.300 62.542 61.300 -0.095 0.000 1.374 339 I CB -0.169 37.814 38.000 -0.027 0.000 1.057 339 I HN 0.369 nan 8.210 nan 0.000 0.413 340 A N 0.004 122.572 122.820 -0.420 0.000 1.935 340 A HA 0.086 4.407 4.320 0.002 0.000 0.214 340 A C 2.093 179.553 177.584 -0.207 0.000 1.178 340 A CA 0.854 52.523 52.037 -0.613 0.000 0.640 340 A CB -0.327 18.354 19.000 -0.531 0.000 0.825 340 A HN 0.379 nan 8.150 nan 0.000 0.447 341 L N -1.303 119.847 121.223 -0.121 0.000 2.590 341 L HA 0.371 4.712 4.340 0.002 0.000 0.227 341 L C 1.122 177.960 176.870 -0.054 0.000 1.099 341 L CA 0.378 55.176 54.840 -0.070 0.000 0.872 341 L CB -0.138 41.881 42.059 -0.068 0.000 1.088 341 L HN 0.571 nan 8.230 nan 0.000 0.479 342 G N 0.120 108.894 108.800 -0.044 0.000 2.746 342 G HA2 -0.282 3.679 3.960 0.002 0.000 0.685 342 G HA3 -0.282 3.679 3.960 0.002 0.000 0.685 342 G C -0.615 174.313 174.900 0.047 0.000 1.350 342 G CA -0.450 44.642 45.100 -0.013 0.000 0.837 342 G HN 0.426 nan 8.290 nan 0.000 0.564 343 H N 1.216 120.241 119.070 -0.074 0.000 2.379 343 H HA 0.428 4.985 4.556 0.002 0.000 0.229 343 H C -2.314 172.981 175.328 -0.055 0.000 1.423 343 H CA -1.504 54.505 56.048 -0.066 0.000 1.375 343 H CB 1.085 30.800 29.762 -0.078 0.000 1.592 343 H HN 0.377 nan 8.280 nan 0.000 0.507 344 P HA 0.004 nan 4.420 nan 0.000 0.268 344 P C 1.344 178.541 177.300 -0.172 0.000 1.282 344 P CA -0.010 63.016 63.100 -0.124 0.000 0.880 344 P CB 0.652 32.304 31.700 -0.080 0.000 0.971 345 L N 2.695 123.737 121.223 -0.302 0.000 1.991 345 L HA -0.256 4.085 4.340 0.002 0.000 0.221 345 L C 2.673 179.470 176.870 -0.121 0.000 1.079 345 L CA 2.441 57.090 54.840 -0.318 0.000 0.778 345 L CB -1.662 40.254 42.059 -0.240 0.000 0.893 345 L HN 0.402 nan 8.230 nan 0.000 0.437 346 G N -1.111 107.633 108.800 -0.094 0.000 2.450 346 G HA2 -0.317 3.644 3.960 0.002 0.000 0.220 346 G HA3 -0.317 3.644 3.960 0.002 0.000 0.220 346 G C 1.762 176.569 174.900 -0.155 0.000 1.130 346 G CA 0.909 45.952 45.100 -0.095 0.000 0.760 346 G HN 0.601 nan 8.290 nan 0.000 0.557 347 C N -0.212 119.006 119.300 -0.136 0.000 2.590 347 C HA 0.299 4.760 4.460 0.002 0.000 0.272 347 C C 2.979 177.908 174.990 -0.101 0.000 1.338 347 C CA 1.062 59.981 59.018 -0.165 0.000 1.746 347 C CB -0.686 26.977 27.740 -0.128 0.000 2.020 347 C HN 0.271 nan 8.230 nan 0.000 0.531 348 S N 1.203 116.890 115.700 -0.021 0.000 2.382 348 S HA -0.007 4.464 4.470 0.002 0.000 0.228 348 S C 2.041 176.643 174.600 0.004 0.000 1.027 348 S CA 1.728 59.955 58.200 0.046 0.000 0.991 348 S CB -0.783 62.562 63.200 0.242 0.000 0.823 348 S HN 0.864 nan 8.310 nan 0.000 0.469 349 G N 1.344 110.134 108.800 -0.017 0.000 2.446 349 G HA2 -0.102 3.859 3.960 0.002 0.000 0.217 349 G HA3 -0.102 3.859 3.960 0.002 0.000 0.217 349 G C 1.534 176.416 174.900 -0.030 0.000 1.168 349 G CA 0.925 46.009 45.100 -0.026 0.000 0.771 349 G HN 0.593 nan 8.290 nan 0.000 0.551 350 A N -0.024 122.749 122.820 -0.079 0.000 2.014 350 A HA 0.109 4.430 4.320 0.002 0.000 0.218 350 A C 2.371 179.913 177.584 -0.070 0.000 1.163 350 A CA 1.507 53.496 52.037 -0.081 0.000 0.652 350 A CB -0.329 18.575 19.000 -0.160 0.000 0.808 350 A HN 0.239 nan 8.150 nan 0.000 0.449 351 R N 0.768 121.226 120.500 -0.070 0.000 2.066 351 R HA -0.119 4.222 4.340 0.002 0.000 0.232 351 R C 2.058 178.335 176.300 -0.038 0.000 1.131 351 R CA 1.974 58.038 56.100 -0.060 0.000 0.955 351 R CB -0.703 29.563 30.300 -0.057 0.000 0.851 351 R HN 0.743 nan 8.270 nan 0.000 0.432 352 I N -1.498 119.062 120.570 -0.016 0.000 2.439 352 I HA -0.085 4.086 4.170 0.002 0.000 0.251 352 I C 1.819 177.929 176.117 -0.011 0.000 1.139 352 I CA 1.294 62.597 61.300 0.004 0.000 1.438 352 I CB -0.340 37.675 38.000 0.025 0.000 1.085 352 I HN -0.133 nan 8.210 nan 0.000 0.427 353 S N 1.138 116.827 115.700 -0.020 0.000 2.383 353 S HA -0.133 4.338 4.470 0.002 0.000 0.227 353 S C 1.971 176.446 174.600 -0.208 0.000 1.026 353 S CA 2.020 60.155 58.200 -0.109 0.000 0.981 353 S CB -0.505 62.701 63.200 0.010 0.000 0.818 353 S HN 0.576 nan 8.310 nan 0.000 0.472 354 T N 1.908 116.394 114.554 -0.114 0.000 2.737 354 T HA -0.080 4.271 4.350 0.002 0.000 0.265 354 T C 2.090 176.753 174.700 -0.062 0.000 1.038 354 T CA 1.680 63.724 62.100 -0.094 0.000 1.144 354 T CB -0.682 68.151 68.868 -0.058 0.000 0.866 354 T HN 0.405 nan 8.240 nan 0.000 0.434 355 T N 2.527 117.068 114.554 -0.021 0.000 2.720 355 T HA -0.067 4.284 4.350 0.002 0.000 0.268 355 T C 1.898 176.600 174.700 0.004 0.000 1.037 355 T CA 0.963 63.092 62.100 0.048 0.000 1.144 355 T CB -0.482 68.443 68.868 0.095 0.000 0.864 355 T HN 0.127 nan 8.240 nan 0.000 0.444 356 L N 1.046 122.237 121.223 -0.053 0.000 2.012 356 L HA 0.008 4.349 4.340 0.002 0.000 0.210 356 L C 2.160 178.946 176.870 -0.140 0.000 1.073 356 L CA 1.614 56.403 54.840 -0.085 0.000 0.748 356 L CB -0.655 41.333 42.059 -0.119 0.000 0.891 356 L HN 0.268 nan 8.230 nan 0.000 0.431 357 I N -0.181 120.251 120.570 -0.229 0.000 2.226 357 I HA -0.302 3.869 4.170 0.002 0.000 0.245 357 I C 2.227 178.279 176.117 -0.108 0.000 1.100 357 I CA 1.322 62.492 61.300 -0.216 0.000 1.374 357 I CB -0.559 37.279 38.000 -0.269 0.000 1.057 357 I HN 0.417 nan 8.210 nan 0.000 0.413 358 N N 0.824 119.483 118.700 -0.068 0.000 2.166 358 N HA -0.052 4.689 4.740 0.002 0.000 0.186 358 N C 1.092 176.582 175.510 -0.033 0.000 1.019 358 N CA 0.820 53.851 53.050 -0.031 0.000 0.856 358 N CB -0.067 38.427 38.487 0.012 0.000 0.993 358 N HN 0.223 nan 8.380 nan 0.000 0.426 362 R N 1.391 121.867 120.500 -0.039 0.000 2.120 362 R HA 0.040 4.381 4.340 0.002 0.000 0.234 362 R C 1.543 177.821 176.300 -0.036 0.000 1.123 362 R CA 0.960 57.037 56.100 -0.039 0.000 0.975 362 R CB 0.069 30.341 30.300 -0.046 0.000 0.866 362 R HN -0.107 nan 8.270 nan 0.000 0.446 363 K N 0.413 120.792 120.400 -0.034 0.000 2.374 363 K HA -0.017 4.303 4.320 0.002 0.000 0.196 363 K C -0.159 176.421 176.600 -0.032 0.000 1.023 363 K CA 0.118 56.388 56.287 -0.028 0.000 1.103 363 K CB 0.255 32.743 32.500 -0.020 0.000 0.848 363 K HN 0.007 nan 8.250 nan 0.000 0.528 364 D N 1.175 121.552 120.400 -0.039 0.000 2.686 364 D HA -0.188 4.453 4.640 0.002 0.000 0.235 364 D C -0.669 175.595 176.300 -0.060 0.000 1.160 364 D CA 0.678 54.649 54.000 -0.048 0.000 0.645 364 D CB -0.892 39.883 40.800 -0.042 0.000 1.039 364 D HN 0.320 nan 8.370 nan 0.000 0.423 365 A N 0.480 123.263 122.820 -0.062 0.000 2.388 365 A HA 0.401 4.722 4.320 0.002 0.000 0.257 365 A C 1.272 178.774 177.584 -0.136 0.000 1.095 365 A CA 0.363 52.355 52.037 -0.074 0.000 0.791 365 A CB 0.909 19.879 19.000 -0.049 0.000 1.029 365 A HN 0.445 nan 8.150 nan 0.000 0.489 366 Q N 0.542 120.210 119.800 -0.219 0.000 2.204 366 Q HA 0.127 4.468 4.340 0.002 0.000 0.198 366 Q C -0.977 174.651 176.000 -0.620 0.000 0.946 366 Q CA 0.927 56.440 55.803 -0.483 0.000 0.859 366 Q CB 0.125 28.453 28.738 -0.684 0.000 0.946 366 Q HN 0.680 nan 8.270 nan 0.000 0.474 367 F N -0.968 118.963 119.950 -0.032 0.000 2.565 367 F HA 0.663 5.191 4.527 0.001 0.000 0.313 367 F C 0.264 176.015 175.800 -0.081 0.000 1.091 367 F CA -0.818 57.156 58.000 -0.042 0.000 0.915 367 F CB 2.181 41.143 39.000 -0.063 0.000 1.208 367 F HN -0.053 nan 8.300 nan 0.000 0.453 368 G N 1.931 110.829 108.800 0.163 0.000 2.563 368 G HA2 0.701 4.662 3.960 0.002 0.000 0.302 368 G HA3 0.701 4.662 3.960 0.002 0.000 0.302 368 G C -2.353 172.582 174.900 0.058 0.000 1.301 368 G CA -0.815 44.307 45.100 0.037 0.000 0.965 368 G HN 0.728 nan 8.290 nan 0.000 0.480 369 L N 1.106 122.283 121.223 -0.077 0.000 2.410 369 L HA 0.837 5.178 4.340 0.002 0.000 0.270 369 L C -0.197 176.763 176.870 0.149 0.000 0.983 369 L CA -0.836 54.019 54.840 0.023 0.000 0.822 369 L CB 1.930 43.937 42.059 -0.087 0.000 1.285 369 L HN 0.736 nan 8.230 nan 0.000 0.409 370 A N 3.234 126.190 122.820 0.227 0.000 2.331 370 A HA 0.820 5.141 4.320 0.002 0.000 0.320 370 A C -0.541 177.137 177.584 0.156 0.000 1.138 370 A CA -0.317 51.847 52.037 0.212 0.000 0.790 370 A CB 1.871 21.036 19.000 0.275 0.000 1.206 370 A HN 0.677 nan 8.150 nan 0.000 0.470 374 I N 1.763 122.378 120.570 0.075 0.000 2.619 374 I HA 0.590 4.761 4.170 0.002 0.000 0.292 374 I C 0.994 177.170 176.117 0.099 0.000 1.100 374 I CA -0.216 61.138 61.300 0.090 0.000 1.043 374 I CB 2.077 40.117 38.000 0.066 0.000 1.239 374 I HN 1.208 nan 8.210 nan 0.000 0.420 375 G N 5.054 113.921 108.800 0.112 0.000 2.474 375 G HA2 0.221 4.182 3.960 0.002 0.000 0.233 375 G HA3 0.221 4.182 3.960 0.002 0.000 0.233 375 G C 0.580 175.536 174.900 0.092 0.000 1.278 375 G CA -0.105 45.055 45.100 0.101 0.000 0.861 375 G HN 0.868 nan 8.290 nan 0.000 0.567 376 L N 0.071 121.341 121.223 0.078 0.000 3.843 376 L HA -0.223 4.118 4.340 0.002 0.000 0.411 376 L C 1.384 178.302 176.870 0.080 0.000 1.205 376 L CA 0.779 55.671 54.840 0.086 0.000 0.945 376 L CB -1.314 40.829 42.059 0.141 0.000 1.929 376 L HN 2.014 nan 8.230 nan 0.000 0.934 377 G N -0.112 108.734 108.800 0.076 0.000 2.545 377 G HA2 -0.188 3.773 3.960 0.002 0.000 0.279 377 G HA3 -0.188 3.773 3.960 0.002 0.000 0.279 377 G C -0.186 174.757 174.900 0.073 0.000 1.131 377 G CA 0.397 45.543 45.100 0.078 0.000 1.100 377 G HN 0.552 nan 8.290 nan 0.000 0.525 378 Q N -1.250 118.591 119.800 0.068 0.000 2.668 378 Q HA 0.825 5.166 4.340 0.002 0.000 0.298 378 Q C 0.138 176.162 176.000 0.040 0.000 1.071 378 Q CA -0.694 55.141 55.803 0.053 0.000 0.789 378 Q CB 2.422 31.189 28.738 0.049 0.000 1.497 378 Q HN 1.000 nan 8.270 nan 0.000 0.460 379 G N 0.207 109.021 108.800 0.022 0.000 2.718 379 G HA2 0.708 4.669 3.960 0.002 0.000 0.295 379 G HA3 0.708 4.669 3.960 0.002 0.000 0.295 379 G C -1.945 172.961 174.900 0.009 0.000 1.421 379 G CA -0.390 44.712 45.100 0.003 0.000 0.902 379 G HN 0.502 nan 8.290 nan 0.000 0.501 380 I N 0.284 120.860 120.570 0.009 0.000 2.802 380 I HA 0.808 4.979 4.170 0.002 0.000 0.298 380 I C -0.724 175.417 176.117 0.039 0.000 1.176 380 I CA -0.910 60.404 61.300 0.023 0.000 1.025 380 I CB 2.171 40.155 38.000 -0.027 0.000 1.243 380 I HN 0.946 nan 8.210 nan 0.000 0.424 381 A N 3.775 126.649 122.820 0.090 0.000 2.572 381 A HA 0.879 5.200 4.320 0.002 0.000 0.295 381 A C -1.275 176.374 177.584 0.107 0.000 1.072 381 A CA -0.471 51.614 52.037 0.080 0.000 0.691 381 A CB 2.069 21.094 19.000 0.043 0.000 1.291 381 A HN 0.557 nan 8.150 nan 0.000 0.404 382 T N 0.820 115.402 114.554 0.047 0.000 2.921 382 T HA 0.537 4.888 4.350 0.002 0.000 0.297 382 T C -0.916 173.655 174.700 -0.215 0.000 1.013 382 T CA -0.420 61.596 62.100 -0.139 0.000 0.990 382 T CB 1.491 70.202 68.868 -0.262 0.000 1.023 382 T HN 0.634 nan 8.240 nan 0.000 0.447 383 V N 3.916 123.662 119.914 -0.279 0.000 2.407 383 V HA 0.545 4.666 4.120 0.002 0.000 0.278 383 V C -0.745 175.173 176.094 -0.293 0.000 1.037 383 V CA -0.582 61.609 62.300 -0.182 0.000 0.900 383 V CB 0.393 32.134 31.823 -0.136 0.000 0.983 383 V HN 0.753 nan 8.190 nan 0.000 0.459 384 F N 2.670 122.644 119.950 0.041 0.000 2.470 384 F HA 0.634 5.162 4.527 0.002 0.000 0.329 384 F C 0.314 176.186 175.800 0.120 0.000 1.072 384 F CA -0.602 57.431 58.000 0.056 0.000 0.989 384 F CB 1.694 40.711 39.000 0.029 0.000 1.193 384 F HN 0.453 nan 8.300 nan 0.000 0.481 385 E N 1.490 121.861 120.200 0.284 0.000 2.272 385 E HA 0.460 4.811 4.350 0.002 0.000 0.269 385 E C -1.277 175.350 176.600 0.044 0.000 0.877 385 E CA -0.907 55.592 56.400 0.165 0.000 0.755 385 E CB 1.432 31.249 29.700 0.196 0.000 1.192 385 E HN 0.569 nan 8.360 nan 0.000 0.422 386 R N 3.241 123.692 120.500 -0.083 0.000 2.272 386 R HA 0.299 4.640 4.340 0.002 0.000 0.323 386 R C -0.243 175.983 176.300 -0.122 0.000 1.002 386 R CA -0.485 55.568 56.100 -0.078 0.000 0.900 386 R CB 1.073 31.319 30.300 -0.089 0.000 1.151 386 R HN 0.402 nan 8.270 nan 0.000 0.507 387 V N 0.000 119.871 119.914 -0.072 0.000 2.409 387 V HA 0.000 4.121 4.120 0.002 0.000 0.244 387 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 387 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 387 V HN 0.000 nan 8.190 nan 0.000 0.556