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 1dxx_1_C DATA FIRST_RESID 9 DATA SEQUENCE DSYEREDVQK KTFTKWVNAQ FSKFGKQHIE NLFSDLQDGR RLLDLLEGLT DATA SEQUENCE GQKLPKEKGS TRVHALNNVN KALRVLQNNN VDLVNIGSTD IVDGNHKLTL DATA SEQUENCE GLIWNIILHW QVKNVMKNIM AGLQQTNSEK ILLSWVRQST RNYPQVNVIN DATA SEQUENCE FTTSWSDGLA LNALIHSHRP DLFDWNSVVS QQSATQRLEH AFNIARYQLG DATA SEQUENCE IEKLLDPEDV DTTYPDKKSI LMYITSLFQV LPQQVSIE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.290 176.300 -0.016 0.000 2.045 9 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 9 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 10 S N -1.368 114.319 115.700 -0.022 0.000 2.433 10 S HA 0.389 4.859 4.470 -0.001 0.000 0.216 10 S C 1.952 176.529 174.600 -0.040 0.000 1.031 10 S CA 1.519 59.699 58.200 -0.032 0.000 0.931 10 S CB -0.337 62.840 63.200 -0.038 0.000 0.875 10 S HN 2.058 nan 8.310 nan 0.000 0.553 11 Y N 1.273 121.551 120.300 -0.037 0.000 3.038 11 Y HA -0.123 4.427 4.550 -0.001 0.000 0.176 11 Y C -0.172 175.690 175.900 -0.063 0.000 1.628 11 Y CA 0.226 58.301 58.100 -0.042 0.000 1.020 11 Y CB -2.882 35.556 38.460 -0.035 0.000 1.423 11 Y HN 0.354 nan 8.280 nan 0.000 0.418 12 E N 2.470 122.630 120.200 -0.065 0.000 2.035 12 E HA 0.370 4.719 4.350 -0.001 0.000 0.271 12 E C -0.246 176.309 176.600 -0.075 0.000 0.953 12 E CA -0.765 55.583 56.400 -0.088 0.000 0.777 12 E CB 0.836 30.490 29.700 -0.077 0.000 1.104 12 E HN 0.591 nan 8.360 nan 0.000 0.408 13 R N 2.861 123.303 120.500 -0.096 0.000 2.391 13 R HA 0.144 4.483 4.340 -0.001 0.000 0.310 13 R C 0.790 177.032 176.300 -0.097 0.000 1.174 13 R CA -0.140 55.912 56.100 -0.081 0.000 1.118 13 R CB 0.244 30.493 30.300 -0.084 0.000 1.134 13 R HN 0.537 nan 8.270 nan 0.000 0.524 14 E N 1.096 121.269 120.200 -0.044 0.000 2.204 14 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 14 E C 0.980 177.584 176.600 0.007 0.000 0.990 14 E CA 1.489 57.891 56.400 0.003 0.000 0.821 14 E CB 0.311 30.077 29.700 0.111 0.000 0.750 14 E HN 0.558 nan 8.360 nan 0.000 0.477 15 D N 0.563 120.955 120.400 -0.013 0.000 2.123 15 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 15 D C 2.034 178.288 176.300 -0.076 0.000 0.976 15 D CA 0.791 54.778 54.000 -0.022 0.000 0.831 15 D CB -0.514 40.274 40.800 -0.020 0.000 0.974 15 D HN 0.095 nan 8.370 nan 0.000 0.469 16 V N 1.013 120.865 119.914 -0.103 0.000 2.379 16 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 16 V C 2.710 178.657 176.094 -0.245 0.000 1.044 16 V CA 1.726 63.948 62.300 -0.131 0.000 1.036 16 V CB -0.805 30.953 31.823 -0.109 0.000 0.664 16 V HN 0.141 nan 8.190 nan 0.000 0.453 17 Q N 0.038 119.599 119.800 -0.397 0.000 2.135 17 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 17 Q C 2.341 177.943 176.000 -0.663 0.000 0.981 17 Q CA 1.678 56.929 55.803 -0.921 0.000 0.856 17 Q CB -0.311 27.673 28.738 -1.257 0.000 0.902 17 Q HN 0.558 nan 8.270 nan 0.000 0.425 18 K N 1.239 121.462 120.400 -0.295 0.000 2.044 18 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 18 K C 1.859 178.360 176.600 -0.166 0.000 1.049 18 K CA 1.405 57.552 56.287 -0.233 0.000 0.927 18 K CB 0.102 32.449 32.500 -0.255 0.000 0.713 18 K HN 0.078 nan 8.250 nan 0.000 0.443 19 K N -0.409 119.916 120.400 -0.124 0.000 1.991 19 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 19 K C 2.311 178.924 176.600 0.022 0.000 1.045 19 K CA 1.941 58.197 56.287 -0.050 0.000 0.937 19 K CB -0.283 32.195 32.500 -0.036 0.000 0.720 19 K HN 0.404 nan 8.250 nan 0.000 0.438 20 T N -0.263 114.305 114.554 0.023 0.000 2.777 20 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 20 T C 1.862 176.797 174.700 0.391 0.000 1.040 20 T CA 0.874 63.078 62.100 0.172 0.000 1.141 20 T CB -0.390 68.572 68.868 0.157 0.000 0.868 20 T HN -0.068 nan 8.240 nan 0.000 0.444 21 F N 2.481 122.502 119.950 0.119 0.000 2.171 21 F HA 0.014 4.540 4.527 -0.000 0.000 0.300 21 F C 2.851 178.741 175.800 0.151 0.000 1.090 21 F CA 0.548 58.648 58.000 0.165 0.000 1.293 21 F CB -1.826 37.255 39.000 0.134 0.000 1.013 21 F HN 0.227 nan 8.300 nan 0.000 0.486 22 T N 0.152 114.853 114.554 0.245 0.000 2.777 22 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 22 T C 2.011 176.761 174.700 0.083 0.000 1.040 22 T CA 1.235 63.406 62.100 0.119 0.000 1.141 22 T CB -0.149 68.739 68.868 0.034 0.000 0.868 22 T HN 0.223 nan 8.240 nan 0.000 0.444 23 K N -0.096 120.369 120.400 0.109 0.000 2.063 23 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 23 K C 2.058 178.698 176.600 0.066 0.000 1.048 23 K CA 1.435 57.761 56.287 0.066 0.000 0.928 23 K CB -0.269 32.285 32.500 0.089 0.000 0.713 23 K HN 0.400 nan 8.250 nan 0.000 0.442 24 W N 1.590 122.900 121.300 0.017 0.000 2.353 24 W HA -0.246 4.413 4.660 -0.001 0.000 0.319 24 W C 1.914 178.362 176.519 -0.118 0.000 1.207 24 W CA 1.323 58.657 57.345 -0.018 0.000 1.291 24 W CB -0.435 29.038 29.460 0.022 0.000 1.159 24 W HN -0.263 nan 8.180 nan 0.000 0.478 25 V N 1.542 121.528 119.914 0.121 0.000 2.287 25 V HA -0.395 3.725 4.120 -0.001 0.000 0.248 25 V C 2.185 177.971 176.094 -0.514 0.000 1.053 25 V CA 2.363 64.521 62.300 -0.237 0.000 1.027 25 V CB -1.142 30.622 31.823 -0.098 0.000 0.646 25 V HN 0.256 nan 8.190 nan 0.000 0.447 26 N N 0.306 118.803 118.700 -0.339 0.000 2.166 26 N HA -0.106 4.633 4.740 -0.001 0.000 0.186 26 N C 1.843 177.098 175.510 -0.425 0.000 1.019 26 N CA 1.574 54.316 53.050 -0.514 0.000 0.856 26 N CB -0.515 37.528 38.487 -0.741 0.000 0.993 26 N HN 0.504 nan 8.380 nan 0.000 0.426 27 A N 1.076 123.687 122.820 -0.347 0.000 1.972 27 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 27 A C 2.062 179.435 177.584 -0.351 0.000 1.169 27 A CA 1.157 53.023 52.037 -0.285 0.000 0.635 27 A CB -0.235 18.596 19.000 -0.282 0.000 0.810 27 A HN 0.215 nan 8.150 nan 0.000 0.446 28 Q N -1.111 118.373 119.800 -0.527 0.000 2.137 28 Q HA -0.055 4.284 4.340 -0.001 0.000 0.198 28 Q C 1.813 177.799 176.000 -0.023 0.000 0.960 28 Q CA 0.957 56.518 55.803 -0.404 0.000 0.847 28 Q CB -0.652 27.747 28.738 -0.565 0.000 0.915 28 Q HN 0.649 nan 8.270 nan 0.000 0.448 29 F N 1.643 121.568 119.950 -0.042 0.000 2.126 29 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 29 F C 2.585 178.444 175.800 0.099 0.000 1.096 29 F CA 0.755 58.809 58.000 0.088 0.000 1.255 29 F CB -0.971 38.077 39.000 0.080 0.000 0.997 29 F HN -0.029 nan 8.300 nan 0.000 0.479 30 S N -0.101 115.757 115.700 0.264 0.000 2.353 30 S HA -0.226 4.243 4.470 -0.001 0.000 0.222 30 S C 2.026 176.598 174.600 -0.047 0.000 1.035 30 S CA 1.443 59.736 58.200 0.154 0.000 1.025 30 S CB -0.291 62.979 63.200 0.117 0.000 0.902 30 S HN 0.330 nan 8.310 nan 0.000 0.440 31 K N -0.219 120.037 120.400 -0.241 0.000 2.211 31 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 31 K C 0.731 176.935 176.600 -0.660 0.000 1.047 31 K CA 1.173 57.143 56.287 -0.528 0.000 0.935 31 K CB -0.207 31.765 32.500 -0.881 0.000 0.728 31 K HN 0.373 nan 8.250 nan 0.000 0.452 32 F N 0.089 120.048 119.950 0.015 0.000 2.639 32 F HA 0.263 4.789 4.527 -0.001 0.000 0.302 32 F C 0.829 176.646 175.800 0.028 0.000 1.097 32 F CA -0.436 57.577 58.000 0.021 0.000 1.294 32 F CB 0.432 39.454 39.000 0.036 0.000 1.027 32 F HN -0.034 nan 8.300 nan 0.000 0.550 33 G N 2.169 111.032 108.800 0.105 0.000 2.325 33 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.274 33 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.274 33 G C -0.152 174.797 174.900 0.082 0.000 0.921 33 G CA 0.152 45.292 45.100 0.067 0.000 1.340 33 G HN 0.403 nan 8.290 nan 0.000 0.447 34 K N -0.163 120.305 120.400 0.114 0.000 2.482 34 K HA 0.471 4.790 4.320 -0.001 0.000 0.257 34 K C 0.433 177.011 176.600 -0.037 0.000 0.969 34 K CA -0.885 55.401 56.287 -0.002 0.000 0.842 34 K CB 1.733 34.217 32.500 -0.026 0.000 1.359 34 K HN 0.386 nan 8.250 nan 0.000 0.441 35 Q N 1.341 121.039 119.800 -0.170 0.000 2.428 35 Q HA -0.029 4.310 4.340 -0.001 0.000 0.276 35 Q C -0.677 175.345 176.000 0.037 0.000 1.059 35 Q CA 0.272 56.014 55.803 -0.102 0.000 0.923 35 Q CB 0.435 29.086 28.738 -0.146 0.000 1.283 35 Q HN 0.414 nan 8.270 nan 0.000 0.447 36 H N 1.490 120.548 119.070 -0.019 0.000 2.508 36 H HA 0.347 4.902 4.556 -0.001 0.000 0.358 36 H C -0.161 175.222 175.328 0.092 0.000 1.212 36 H CA -0.506 55.608 56.048 0.110 0.000 1.356 36 H CB 0.571 30.385 29.762 0.087 0.000 1.525 36 H HN 0.571 nan 8.280 nan 0.000 0.578 37 I N -1.291 119.432 120.570 0.254 0.000 2.822 37 I HA 0.390 4.559 4.170 -0.001 0.000 0.312 37 I C 0.388 176.579 176.117 0.124 0.000 1.011 37 I CA -0.726 60.676 61.300 0.170 0.000 1.105 37 I CB 1.806 39.930 38.000 0.207 0.000 1.291 37 I HN 0.354 nan 8.210 nan 0.000 0.474 38 E N 1.433 121.683 120.200 0.085 0.000 2.306 38 E HA 0.096 4.445 4.350 -0.001 0.000 0.201 38 E C -0.280 176.333 176.600 0.022 0.000 0.874 38 E CA 0.435 56.868 56.400 0.056 0.000 0.972 38 E CB 0.054 29.784 29.700 0.050 0.000 0.957 38 E HN 0.668 nan 8.360 nan 0.000 0.492 39 N N 1.302 120.015 118.700 0.023 0.000 2.446 39 N HA 0.093 4.833 4.740 -0.001 0.000 0.265 39 N C 0.280 175.782 175.510 -0.015 0.000 0.975 39 N CA -0.176 52.863 53.050 -0.018 0.000 0.928 39 N CB 1.507 39.998 38.487 0.007 0.000 1.160 39 N HN -0.052 nan 8.380 nan 0.000 0.495 40 L N 3.635 124.784 121.223 -0.123 0.000 2.275 40 L HA 0.164 4.503 4.340 -0.001 0.000 0.215 40 L C 0.764 177.677 176.870 0.071 0.000 1.119 40 L CA 1.525 56.317 54.840 -0.079 0.000 0.790 40 L CB -0.317 41.617 42.059 -0.208 0.000 0.919 40 L HN 0.497 nan 8.230 nan 0.000 0.443 41 F N -1.602 118.406 119.950 0.098 0.000 2.789 41 F HA 0.128 4.654 4.527 -0.001 0.000 0.300 41 F C 2.242 178.092 175.800 0.084 0.000 1.132 41 F CA 0.448 58.508 58.000 0.100 0.000 1.404 41 F CB -0.823 38.241 39.000 0.107 0.000 1.114 41 F HN 0.332 nan 8.300 nan 0.000 0.584 42 S N -2.707 113.125 115.700 0.220 0.000 2.691 42 S HA 0.062 4.532 4.470 -0.001 0.000 0.258 42 S C 1.080 175.753 174.600 0.122 0.000 1.078 42 S CA -0.165 58.129 58.200 0.155 0.000 1.000 42 S CB -0.101 63.172 63.200 0.122 0.000 0.942 42 S HN 0.019 nan 8.310 nan 0.000 0.521 43 D N 2.073 122.541 120.400 0.113 0.000 2.378 43 D HA 0.136 4.776 4.640 -0.001 0.000 0.222 43 D C 1.311 177.683 176.300 0.119 0.000 0.980 43 D CA 0.647 54.709 54.000 0.103 0.000 0.907 43 D CB -0.084 40.775 40.800 0.099 0.000 0.899 43 D HN 0.444 nan 8.370 nan 0.000 0.527 44 L N -0.287 121.019 121.223 0.138 0.000 2.640 44 L HA 0.137 4.476 4.340 -0.001 0.000 0.230 44 L C 1.993 178.932 176.870 0.116 0.000 1.123 44 L CA 0.039 54.963 54.840 0.139 0.000 0.900 44 L CB 0.139 42.294 42.059 0.161 0.000 1.146 44 L HN -0.135 nan 8.230 nan 0.000 0.484 45 Q N 0.815 120.680 119.800 0.109 0.000 2.170 45 Q HA -0.225 4.114 4.340 -0.001 0.000 0.203 45 Q C 1.409 177.454 176.000 0.075 0.000 0.976 45 Q CA 1.937 57.794 55.803 0.091 0.000 0.858 45 Q CB 0.111 28.902 28.738 0.088 0.000 0.907 45 Q HN 0.581 nan 8.270 nan 0.000 0.433 46 D N -2.354 118.088 120.400 0.070 0.000 2.349 46 D HA 0.045 4.684 4.640 -0.001 0.000 0.215 46 D C 1.125 177.463 176.300 0.064 0.000 1.016 46 D CA 0.902 54.940 54.000 0.063 0.000 0.870 46 D CB 0.195 41.026 40.800 0.051 0.000 0.917 46 D HN 0.264 nan 8.370 nan 0.000 0.524 47 G N 0.696 109.537 108.800 0.068 0.000 2.217 47 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.246 47 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.246 47 G C 1.340 176.275 174.900 0.059 0.000 0.990 47 G CA 0.304 45.443 45.100 0.065 0.000 0.627 47 G HN 0.418 nan 8.290 nan 0.000 0.522 48 R N -0.068 120.462 120.500 0.050 0.000 2.073 48 R HA 0.043 4.382 4.340 -0.001 0.000 0.234 48 R C 2.661 178.986 176.300 0.041 0.000 1.134 48 R CA 1.457 57.576 56.100 0.032 0.000 0.952 48 R CB -0.290 30.016 30.300 0.011 0.000 0.850 48 R HN 0.270 nan 8.270 nan 0.000 0.433 49 R N 1.055 121.597 120.500 0.070 0.000 2.092 49 R HA -0.045 4.294 4.340 -0.001 0.000 0.231 49 R C 2.347 178.790 176.300 0.238 0.000 1.119 49 R CA 1.045 57.234 56.100 0.149 0.000 0.970 49 R CB -0.919 29.492 30.300 0.185 0.000 0.864 49 R HN 0.284 nan 8.270 nan 0.000 0.440 50 L N 0.627 121.942 121.223 0.153 0.000 2.012 50 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 50 L C 2.463 179.381 176.870 0.080 0.000 1.073 50 L CA 1.261 56.169 54.840 0.113 0.000 0.748 50 L CB -0.555 41.552 42.059 0.081 0.000 0.891 50 L HN 0.085 nan 8.230 nan 0.000 0.431 51 L N -0.650 120.609 121.223 0.061 0.000 2.013 51 L HA -0.288 4.051 4.340 -0.001 0.000 0.212 51 L C 2.295 179.180 176.870 0.025 0.000 1.073 51 L CA 1.354 56.211 54.840 0.028 0.000 0.753 51 L CB -0.849 41.221 42.059 0.019 0.000 0.890 51 L HN 0.320 nan 8.230 nan 0.000 0.432 52 D N 0.094 120.530 120.400 0.060 0.000 2.149 52 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 52 D C 2.130 178.537 176.300 0.177 0.000 0.990 52 D CA 1.256 55.303 54.000 0.079 0.000 0.839 52 D CB -0.135 40.681 40.800 0.026 0.000 0.948 52 D HN 0.213 nan 8.370 nan 0.000 0.460 53 L N 0.572 121.958 121.223 0.272 0.000 2.093 53 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 53 L C 2.140 178.885 176.870 -0.209 0.000 1.085 53 L CA 1.233 56.086 54.840 0.021 0.000 0.755 53 L CB -0.449 41.519 42.059 -0.152 0.000 0.904 53 L HN -0.031 nan 8.230 nan 0.000 0.435 54 L N -0.665 120.465 121.223 -0.154 0.000 2.141 54 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 54 L C 2.498 179.235 176.870 -0.222 0.000 1.094 54 L CA 1.159 55.873 54.840 -0.210 0.000 0.763 54 L CB -0.434 41.569 42.059 -0.092 0.000 0.908 54 L HN 0.374 nan 8.230 nan 0.000 0.437 55 E N -0.161 119.925 120.200 -0.190 0.000 2.023 55 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 55 E C 2.169 178.515 176.600 -0.423 0.000 1.003 55 E CA 1.252 57.523 56.400 -0.216 0.000 0.809 55 E CB -0.402 29.210 29.700 -0.146 0.000 0.755 55 E HN 0.551 nan 8.360 nan 0.000 0.449 56 G N 0.985 109.319 108.800 -0.777 0.000 2.450 56 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 56 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 56 G C 1.567 175.783 174.900 -1.141 0.000 1.130 56 G CA 0.524 44.520 45.100 -1.840 0.000 0.760 56 G HN 0.053 nan 8.290 nan 0.000 0.557 57 L N 0.681 121.472 121.223 -0.720 0.000 2.023 57 L HA -0.038 4.302 4.340 -0.001 0.000 0.205 57 L C 3.361 180.113 176.870 -0.197 0.000 1.073 57 L CA 1.849 56.353 54.840 -0.561 0.000 0.745 57 L CB -0.695 40.755 42.059 -1.016 0.000 0.900 57 L HN 0.430 nan 8.230 nan 0.000 0.435 58 T N -4.098 110.372 114.554 -0.139 0.000 2.937 58 T HA 0.157 4.506 4.350 -0.001 0.000 0.260 58 T C 1.567 176.278 174.700 0.018 0.000 1.051 58 T CA 0.849 62.973 62.100 0.040 0.000 1.141 58 T CB 0.465 69.357 68.868 0.039 0.000 0.879 58 T HN 0.500 nan 8.240 nan 0.000 0.459 59 G N 0.753 109.519 108.800 -0.056 0.000 2.254 59 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.225 59 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.225 59 G C 0.099 174.983 174.900 -0.027 0.000 1.003 59 G CA 0.073 45.156 45.100 -0.029 0.000 0.622 59 G HN 0.697 nan 8.290 nan 0.000 0.507 60 Q N 0.757 120.543 119.800 -0.023 0.000 2.535 60 Q HA 0.542 4.881 4.340 -0.001 0.000 0.228 60 Q C 0.393 176.376 176.000 -0.028 0.000 1.062 60 Q CA 0.734 56.528 55.803 -0.015 0.000 0.967 60 Q CB 0.354 29.089 28.738 -0.005 0.000 1.273 60 Q HN 0.636 nan 8.270 nan 0.000 0.554 61 K N 1.555 121.945 120.400 -0.016 0.000 2.265 61 K HA 0.501 4.820 4.320 -0.001 0.000 0.267 61 K C -0.944 175.648 176.600 -0.012 0.000 0.994 61 K CA -0.426 55.850 56.287 -0.018 0.000 0.860 61 K CB 0.402 32.895 32.500 -0.011 0.000 1.099 61 K HN 0.532 nan 8.250 nan 0.000 0.448 62 L N 4.528 125.742 121.223 -0.015 0.000 2.356 62 L HA 0.303 4.643 4.340 -0.001 0.000 0.264 62 L C -2.388 174.481 176.870 -0.002 0.000 1.029 62 L CA -2.033 52.803 54.840 -0.007 0.000 0.897 62 L CB 1.663 43.716 42.059 -0.010 0.000 1.256 62 L HN 0.504 nan 8.230 nan 0.000 0.444 63 P HA 0.001 nan 4.420 nan 0.000 0.264 63 P C -0.909 176.398 177.300 0.011 0.000 1.183 63 P CA 0.040 63.143 63.100 0.005 0.000 0.763 63 P CB 0.362 32.066 31.700 0.008 0.000 0.807 64 K N 2.091 122.498 120.400 0.010 0.000 2.207 64 K HA 0.436 4.755 4.320 -0.001 0.000 0.255 64 K C -0.519 176.097 176.600 0.027 0.000 0.941 64 K CA -0.835 55.463 56.287 0.019 0.000 0.825 64 K CB 1.964 34.471 32.500 0.012 0.000 1.119 64 K HN 0.351 nan 8.250 nan 0.000 0.430 65 E N 2.494 122.726 120.200 0.053 0.000 2.373 65 E HA 0.015 4.364 4.350 -0.001 0.000 0.263 65 E C 0.445 177.061 176.600 0.026 0.000 1.073 65 E CA -0.721 55.729 56.400 0.083 0.000 0.894 65 E CB 0.838 30.658 29.700 0.201 0.000 1.008 65 E HN 0.500 nan 8.360 nan 0.000 0.420 66 K N 1.632 122.006 120.400 -0.043 0.000 1.980 66 K HA -0.131 4.189 4.320 -0.001 0.000 0.229 66 K C 0.971 177.433 176.600 -0.231 0.000 1.026 66 K CA 1.152 57.346 56.287 -0.155 0.000 1.055 66 K CB -1.574 30.785 32.500 -0.236 0.000 0.741 66 K HN 0.819 nan 8.250 nan 0.000 0.448 67 G N 0.760 109.187 108.800 -0.622 0.000 3.688 67 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.378 67 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.378 67 G C 0.573 175.384 174.900 -0.149 0.000 0.923 67 G CA 0.732 45.503 45.100 -0.549 0.000 1.281 67 G HN 0.580 nan 8.290 nan 0.000 0.567 68 S N 0.291 115.933 115.700 -0.096 0.000 2.559 68 S HA 0.315 4.785 4.470 -0.001 0.000 0.226 68 S C 0.944 175.568 174.600 0.040 0.000 1.030 68 S CA 1.008 59.196 58.200 -0.020 0.000 0.956 68 S CB 0.628 63.810 63.200 -0.029 0.000 0.900 68 S HN 0.909 nan 8.310 nan 0.000 0.510 69 T N 2.686 117.302 114.554 0.103 0.000 2.882 69 T HA 0.367 4.717 4.350 -0.001 0.000 0.287 69 T C 1.026 175.822 174.700 0.160 0.000 0.992 69 T CA -0.623 61.583 62.100 0.177 0.000 1.076 69 T CB 1.768 70.836 68.868 0.334 0.000 0.961 69 T HN 0.375 nan 8.240 nan 0.000 0.490 70 R N 2.158 122.714 120.500 0.093 0.000 2.112 70 R HA -0.140 4.199 4.340 -0.001 0.000 0.242 70 R C 1.853 178.184 176.300 0.052 0.000 1.137 70 R CA 1.919 58.056 56.100 0.063 0.000 0.944 70 R CB -0.839 29.485 30.300 0.041 0.000 0.857 70 R HN 0.528 nan 8.270 nan 0.000 0.435 71 V N 1.436 121.360 119.914 0.016 0.000 2.233 71 V HA -0.346 3.773 4.120 -0.001 0.000 0.252 71 V C 2.417 178.433 176.094 -0.130 0.000 1.063 71 V CA 2.384 64.629 62.300 -0.092 0.000 1.032 71 V CB -0.942 30.770 31.823 -0.185 0.000 0.645 71 V HN 0.533 nan 8.190 nan 0.000 0.446 72 H N -0.046 119.031 119.070 0.011 0.000 2.387 72 H HA -0.107 4.448 4.556 -0.001 0.000 0.299 72 H C 2.396 177.733 175.328 0.015 0.000 1.090 72 H CA 1.616 57.671 56.048 0.012 0.000 1.332 72 H CB -0.421 29.347 29.762 0.010 0.000 1.386 72 H HN 0.508 nan 8.280 nan 0.000 0.516 73 A N 1.714 124.617 122.820 0.138 0.000 1.873 73 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 73 A C 2.691 180.310 177.584 0.059 0.000 1.193 73 A CA 1.354 53.443 52.037 0.087 0.000 0.629 73 A CB -1.012 18.032 19.000 0.074 0.000 0.826 73 A HN 0.275 nan 8.150 nan 0.000 0.447 74 L N -0.400 120.845 121.223 0.038 0.000 2.131 74 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 74 L C 2.292 179.170 176.870 0.013 0.000 1.092 74 L CA 1.135 55.986 54.840 0.019 0.000 0.759 74 L CB -0.694 41.367 42.059 0.004 0.000 0.903 74 L HN 0.411 nan 8.230 nan 0.000 0.435 75 N N 0.128 118.832 118.700 0.007 0.000 2.106 75 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 75 N C 1.619 177.143 175.510 0.024 0.000 1.029 75 N CA 1.064 54.117 53.050 0.005 0.000 0.848 75 N CB -0.541 37.943 38.487 -0.005 0.000 1.007 75 N HN 0.229 nan 8.380 nan 0.000 0.423 76 N N 0.596 119.321 118.700 0.042 0.000 2.137 76 N HA -0.107 4.633 4.740 -0.001 0.000 0.190 76 N C 1.685 177.219 175.510 0.039 0.000 1.017 76 N CA 0.683 53.760 53.050 0.045 0.000 0.859 76 N CB -0.339 38.182 38.487 0.057 0.000 1.002 76 N HN 0.075 nan 8.380 nan 0.000 0.428 77 V N 0.995 120.932 119.914 0.038 0.000 2.535 77 V HA -0.035 4.084 4.120 -0.001 0.000 0.246 77 V C 1.797 177.908 176.094 0.028 0.000 1.045 77 V CA 0.862 63.184 62.300 0.037 0.000 1.058 77 V CB -0.368 31.479 31.823 0.041 0.000 0.689 77 V HN 0.278 nan 8.190 nan 0.000 0.461 78 N N 1.154 119.867 118.700 0.021 0.000 2.149 78 N HA -0.210 4.530 4.740 -0.001 0.000 0.188 78 N C 1.864 177.382 175.510 0.014 0.000 1.019 78 N CA 1.774 54.832 53.050 0.014 0.000 0.857 78 N CB -0.251 38.241 38.487 0.007 0.000 0.997 78 N HN 0.603 nan 8.380 nan 0.000 0.426 79 K N 1.045 121.455 120.400 0.017 0.000 2.097 79 K HA 0.072 4.391 4.320 -0.001 0.000 0.205 79 K C 1.819 178.431 176.600 0.019 0.000 1.050 79 K CA 1.350 57.647 56.287 0.016 0.000 0.938 79 K CB -0.215 32.295 32.500 0.017 0.000 0.718 79 K HN 0.034 nan 8.250 nan 0.000 0.442 80 A N 0.950 123.784 122.820 0.024 0.000 1.968 80 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 80 A C 2.114 179.716 177.584 0.029 0.000 1.169 80 A CA 1.102 53.156 52.037 0.028 0.000 0.638 80 A CB -0.539 18.482 19.000 0.034 0.000 0.812 80 A HN 0.328 nan 8.150 nan 0.000 0.446 81 L N -1.246 119.992 121.223 0.024 0.000 2.093 81 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 81 L C 2.811 179.688 176.870 0.012 0.000 1.085 81 L CA 1.179 56.030 54.840 0.018 0.000 0.755 81 L CB -0.423 41.645 42.059 0.014 0.000 0.904 81 L HN 0.326 nan 8.230 nan 0.000 0.435 82 R N -0.523 119.984 120.500 0.011 0.000 2.081 82 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 82 R C 2.272 178.579 176.300 0.010 0.000 1.131 82 R CA 1.208 57.311 56.100 0.006 0.000 0.960 82 R CB -0.412 29.891 30.300 0.006 0.000 0.856 82 R HN 0.150 nan 8.270 nan 0.000 0.436 83 V N 1.467 121.394 119.914 0.021 0.000 2.287 83 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 83 V C 2.254 178.376 176.094 0.046 0.000 1.053 83 V CA 1.753 64.074 62.300 0.035 0.000 1.027 83 V CB -0.440 31.408 31.823 0.042 0.000 0.646 83 V HN 0.261 nan 8.190 nan 0.000 0.447 84 L N -0.576 120.675 121.223 0.047 0.000 2.017 84 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 84 L C 2.644 179.492 176.870 -0.037 0.000 1.073 84 L CA 1.944 56.809 54.840 0.042 0.000 0.745 84 L CB -0.687 41.406 42.059 0.056 0.000 0.894 84 L HN 0.332 nan 8.230 nan 0.000 0.432 85 Q N 0.096 119.877 119.800 -0.030 0.000 2.135 85 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 85 Q C 1.918 177.884 176.000 -0.056 0.000 0.981 85 Q CA 1.649 57.423 55.803 -0.048 0.000 0.856 85 Q CB 0.048 28.770 28.738 -0.028 0.000 0.902 85 Q HN 0.534 nan 8.270 nan 0.000 0.425 86 N N 0.333 119.014 118.700 -0.033 0.000 2.309 86 N HA -0.094 4.646 4.740 -0.001 0.000 0.182 86 N C 0.734 176.212 175.510 -0.054 0.000 1.018 86 N CA 0.839 53.872 53.050 -0.029 0.000 0.876 86 N CB -0.207 38.278 38.487 -0.004 0.000 0.972 86 N HN 0.347 nan 8.380 nan 0.000 0.434 87 N N 1.249 119.895 118.700 -0.090 0.000 2.398 87 N HA 0.040 4.780 4.740 -0.001 0.000 0.188 87 N C -0.413 174.855 175.510 -0.405 0.000 1.122 87 N CA 0.026 52.961 53.050 -0.192 0.000 0.866 87 N CB 0.201 38.588 38.487 -0.167 0.000 0.970 87 N HN 0.140 nan 8.380 nan 0.000 0.462 88 N N 0.307 118.846 118.700 -0.268 0.000 2.818 88 N HA -0.135 4.604 4.740 -0.001 0.000 0.250 88 N C -0.761 174.527 175.510 -0.369 0.000 1.108 88 N CA 0.280 53.178 53.050 -0.253 0.000 0.745 88 N CB -1.386 37.001 38.487 -0.167 0.000 1.104 88 N HN -0.026 nan 8.380 nan 0.000 0.557 89 V N 1.143 120.805 119.914 -0.421 0.000 2.583 89 V HA 0.070 4.190 4.120 -0.001 0.000 0.287 89 V C 0.905 176.900 176.094 -0.165 0.000 1.051 89 V CA -0.475 61.610 62.300 -0.357 0.000 1.010 89 V CB 1.497 33.159 31.823 -0.268 0.000 0.988 89 V HN 0.132 nan 8.190 nan 0.000 0.478 90 D N 4.052 124.384 120.400 -0.115 0.000 2.487 90 D HA 0.062 4.701 4.640 -0.001 0.000 0.243 90 D C 0.322 176.598 176.300 -0.040 0.000 1.154 90 D CA 0.578 54.540 54.000 -0.063 0.000 0.876 90 D CB 0.692 41.465 40.800 -0.044 0.000 1.161 90 D HN 0.467 nan 8.370 nan 0.000 0.478 91 L N 3.390 124.596 121.223 -0.028 0.000 3.298 91 L HA 0.177 4.517 4.340 -0.001 0.000 0.296 91 L C 0.082 176.949 176.870 -0.004 0.000 1.237 91 L CA -0.458 54.375 54.840 -0.012 0.000 1.038 91 L CB 0.797 42.848 42.059 -0.013 0.000 1.423 91 L HN 0.160 nan 8.230 nan 0.000 0.605 92 V N 2.358 122.269 119.914 -0.004 0.000 2.644 92 V HA -0.080 4.040 4.120 -0.001 0.000 0.305 92 V C 0.918 177.014 176.094 0.004 0.000 1.053 92 V CA 0.671 62.971 62.300 -0.001 0.000 1.186 92 V CB 0.156 31.979 31.823 -0.000 0.000 0.895 92 V HN 0.677 nan 8.190 nan 0.000 0.490 93 N N 2.258 120.959 118.700 0.002 0.000 2.800 93 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 93 N C -0.388 175.123 175.510 0.003 0.000 1.078 93 N CA 0.993 54.044 53.050 0.001 0.000 0.804 93 N CB -0.919 37.568 38.487 0.001 0.000 1.135 93 N HN 0.697 nan 8.380 nan 0.000 0.565 94 I N 0.653 121.227 120.570 0.006 0.000 2.359 94 I HA 0.425 4.594 4.170 -0.001 0.000 0.284 94 I C 1.183 177.306 176.117 0.009 0.000 1.018 94 I CA -0.542 60.763 61.300 0.009 0.000 1.173 94 I CB 1.464 39.475 38.000 0.018 0.000 1.326 94 I HN 0.048 nan 8.210 nan 0.000 0.462 95 G N 2.535 111.340 108.800 0.008 0.000 2.521 95 G HA2 0.336 4.295 3.960 -0.001 0.000 0.323 95 G HA3 0.336 4.295 3.960 -0.001 0.000 0.323 95 G C 0.851 175.759 174.900 0.015 0.000 1.211 95 G CA -0.262 44.843 45.100 0.009 0.000 0.979 95 G HN 0.585 nan 8.290 nan 0.000 0.490 96 S N -1.152 114.557 115.700 0.015 0.000 2.423 96 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 96 S C 2.319 176.932 174.600 0.022 0.000 1.014 96 S CA 1.983 60.196 58.200 0.021 0.000 0.965 96 S CB -0.801 62.411 63.200 0.019 0.000 0.785 96 S HN 0.873 nan 8.310 nan 0.000 0.495 97 T N 0.548 115.111 114.554 0.015 0.000 2.746 97 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 97 T C 1.401 176.111 174.700 0.016 0.000 1.039 97 T CA 1.389 63.498 62.100 0.015 0.000 1.142 97 T CB -0.759 68.114 68.868 0.009 0.000 0.866 97 T HN 0.263 nan 8.240 nan 0.000 0.444 98 D N 1.413 121.820 120.400 0.012 0.000 2.149 98 D HA -0.055 4.584 4.640 -0.001 0.000 0.198 98 D C 2.080 178.390 176.300 0.017 0.000 0.990 98 D CA 0.933 54.937 54.000 0.006 0.000 0.839 98 D CB -0.129 40.672 40.800 0.001 0.000 0.948 98 D HN 0.379 nan 8.370 nan 0.000 0.460 99 I N 0.379 120.968 120.570 0.032 0.000 2.400 99 I HA -0.108 4.061 4.170 -0.001 0.000 0.248 99 I C 2.529 178.680 176.117 0.057 0.000 1.109 99 I CA 0.479 61.810 61.300 0.052 0.000 1.425 99 I CB -0.976 37.061 38.000 0.061 0.000 1.094 99 I HN -0.108 nan 8.210 nan 0.000 0.425 100 V N 1.307 121.249 119.914 0.047 0.000 2.358 100 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 100 V C 1.480 177.602 176.094 0.046 0.000 1.047 100 V CA 1.635 63.965 62.300 0.049 0.000 1.035 100 V CB -0.629 31.220 31.823 0.043 0.000 0.658 100 V HN 0.339 nan 8.190 nan 0.000 0.452 101 D N 0.527 120.948 120.400 0.036 0.000 2.324 101 D HA 0.171 4.811 4.640 -0.001 0.000 0.235 101 D C 1.361 177.682 176.300 0.034 0.000 1.095 101 D CA 0.926 54.945 54.000 0.032 0.000 0.871 101 D CB -0.274 40.539 40.800 0.022 0.000 0.906 101 D HN 0.491 nan 8.370 nan 0.000 0.522 102 G N 2.425 111.251 108.800 0.044 0.000 2.381 102 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.281 102 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.281 102 G C -0.130 174.772 174.900 0.005 0.000 0.984 102 G CA -0.273 44.856 45.100 0.048 0.000 1.339 102 G HN 0.305 nan 8.290 nan 0.000 0.485 103 N N 1.288 119.971 118.700 -0.028 0.000 2.485 103 N HA 0.165 4.905 4.740 -0.001 0.000 0.243 103 N C 1.625 177.004 175.510 -0.218 0.000 0.987 103 N CA -0.219 52.782 53.050 -0.080 0.000 0.940 103 N CB 0.362 38.807 38.487 -0.069 0.000 1.122 103 N HN 0.615 nan 8.380 nan 0.000 0.509 104 H N 2.448 121.288 119.070 -0.383 0.000 2.421 104 H HA -0.086 4.469 4.556 -0.001 0.000 0.298 104 H C 1.099 176.183 175.328 -0.406 0.000 1.087 104 H CA 1.197 56.755 56.048 -0.816 0.000 1.330 104 H CB 0.030 28.869 29.762 -1.538 0.000 1.388 104 H HN 0.357 nan 8.280 nan 0.000 0.526 105 K N 1.220 120.771 120.400 -1.416 0.000 2.002 105 K HA 0.032 4.351 4.320 -0.001 0.000 0.209 105 K C 2.811 179.243 176.600 -0.279 0.000 1.048 105 K CA 1.121 56.973 56.287 -0.725 0.000 0.930 105 K CB -0.725 31.482 32.500 -0.488 0.000 0.714 105 K HN 0.478 nan 8.250 nan 0.000 0.438 106 L N 0.423 121.526 121.223 -0.199 0.000 2.217 106 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 106 L C 2.617 179.490 176.870 0.005 0.000 1.107 106 L CA 1.634 56.437 54.840 -0.062 0.000 0.783 106 L CB -0.677 41.350 42.059 -0.053 0.000 0.919 106 L HN 0.383 nan 8.230 nan 0.000 0.442 107 T N 0.306 114.860 114.554 -0.000 0.000 2.812 107 T HA -0.102 4.248 4.350 -0.001 0.000 0.264 107 T C 2.013 176.850 174.700 0.230 0.000 1.042 107 T CA 0.991 63.170 62.100 0.131 0.000 1.140 107 T CB -0.171 68.816 68.868 0.198 0.000 0.870 107 T HN 0.186 nan 8.240 nan 0.000 0.445 108 L N 0.802 122.175 121.223 0.249 0.000 2.083 108 L HA -0.029 4.311 4.340 -0.001 0.000 0.209 108 L C 2.977 180.064 176.870 0.360 0.000 1.083 108 L CA 1.298 56.381 54.840 0.406 0.000 0.752 108 L CB -0.960 41.293 42.059 0.323 0.000 0.899 108 L HN 0.367 nan 8.230 nan 0.000 0.433 109 G N 0.148 109.071 108.800 0.206 0.000 2.418 109 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 109 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 109 G C 1.569 176.568 174.900 0.166 0.000 1.158 109 G CA 0.739 45.955 45.100 0.195 0.000 0.771 109 G HN 0.222 nan 8.290 nan 0.000 0.545 110 L N 0.859 122.154 121.223 0.120 0.000 1.994 110 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 110 L C 2.611 179.512 176.870 0.052 0.000 1.071 110 L CA 1.443 56.329 54.840 0.078 0.000 0.745 110 L CB -0.365 41.739 42.059 0.075 0.000 0.892 110 L HN 0.107 nan 8.230 nan 0.000 0.431 111 I N -1.006 119.613 120.570 0.082 0.000 2.208 111 I HA -0.356 3.814 4.170 -0.001 0.000 0.245 111 I C 2.455 178.415 176.117 -0.261 0.000 1.097 111 I CA 1.695 62.972 61.300 -0.038 0.000 1.363 111 I CB -1.793 36.245 38.000 0.065 0.000 1.051 111 I HN 0.654 nan 8.210 nan 0.000 0.413 112 W N 2.534 123.601 121.300 -0.387 0.000 2.338 112 W HA -0.267 4.393 4.660 -0.000 0.000 0.304 112 W C 2.181 178.527 176.519 -0.288 0.000 1.212 112 W CA 1.332 58.390 57.345 -0.478 0.000 1.264 112 W CB -0.179 29.193 29.460 -0.146 0.000 1.142 112 W HN 0.230 nan 8.180 nan 0.000 0.512 113 N N 0.857 119.427 118.700 -0.217 0.000 2.166 113 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 113 N C 1.662 177.026 175.510 -0.244 0.000 1.019 113 N CA 1.930 54.820 53.050 -0.267 0.000 0.856 113 N CB -0.851 37.588 38.487 -0.081 0.000 0.993 113 N HN 0.295 nan 8.380 nan 0.000 0.426 114 I N 0.588 121.069 120.570 -0.148 0.000 2.315 114 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 114 I C 1.889 177.930 176.117 -0.126 0.000 1.117 114 I CA 0.776 62.122 61.300 0.077 0.000 1.404 114 I CB -0.167 37.867 38.000 0.057 0.000 1.071 114 I HN 0.040 nan 8.210 nan 0.000 0.419 115 I N 0.088 120.234 120.570 -0.707 0.000 2.179 115 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 115 I C 2.491 178.136 176.117 -0.787 0.000 1.088 115 I CA 1.135 61.778 61.300 -1.096 0.000 1.357 115 I CB -0.252 36.880 38.000 -1.446 0.000 1.051 115 I HN 0.197 nan 8.210 nan 0.000 0.409 116 L N 0.463 121.105 121.223 -0.968 0.000 2.012 116 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 116 L C 2.593 179.221 176.870 -0.404 0.000 1.073 116 L CA 2.047 56.435 54.840 -0.754 0.000 0.748 116 L CB -0.984 40.605 42.059 -0.783 0.000 0.891 116 L HN 0.263 nan 8.230 nan 0.000 0.431 117 H N -1.565 117.266 119.070 -0.399 0.000 2.253 117 H HA -0.247 4.309 4.556 -0.001 0.000 0.296 117 H C 1.670 176.750 175.328 -0.413 0.000 1.074 117 H CA 2.423 58.208 56.048 -0.438 0.000 1.263 117 H CB -0.282 29.120 29.762 -0.601 0.000 1.363 117 H HN 0.362 nan 8.280 nan 0.000 0.489 118 W N 0.168 121.353 121.300 -0.191 0.000 3.256 118 W HA 0.079 4.738 4.660 -0.002 0.000 0.269 118 W C 1.613 178.108 176.519 -0.040 0.000 1.310 118 W CA 0.841 58.128 57.345 -0.097 0.000 1.673 118 W CB 0.282 29.830 29.460 0.148 0.000 1.115 118 W HN 0.496 nan 8.180 nan 0.000 0.686 119 Q N -1.190 118.632 119.800 0.036 0.000 2.258 119 Q HA -0.069 4.271 4.340 -0.001 0.000 0.173 119 Q C 1.895 177.856 176.000 -0.065 0.000 0.618 119 Q CA 0.422 56.259 55.803 0.056 0.000 0.841 119 Q CB -0.302 28.521 28.738 0.142 0.000 1.177 119 Q HN -0.189 nan 8.270 nan 0.000 0.441 120 V N 2.241 122.052 119.914 -0.171 0.000 2.380 120 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 120 V C 1.505 177.519 176.094 -0.132 0.000 1.063 120 V CA 2.206 64.419 62.300 -0.145 0.000 1.055 120 V CB -0.488 31.218 31.823 -0.195 0.000 0.657 120 V HN 0.281 nan 8.190 nan 0.000 0.455 121 K N 0.275 120.560 120.400 -0.192 0.000 2.476 121 K HA 0.086 4.405 4.320 -0.001 0.000 0.196 121 K C 1.219 177.726 176.600 -0.155 0.000 1.025 121 K CA -0.069 56.111 56.287 -0.177 0.000 1.138 121 K CB -0.099 32.264 32.500 -0.228 0.000 0.860 121 K HN 0.391 nan 8.250 nan 0.000 0.515 122 N N 0.369 119.001 118.700 -0.113 0.000 2.416 122 N HA -0.064 4.675 4.740 -0.001 0.000 0.177 122 N C 1.610 177.096 175.510 -0.040 0.000 1.036 122 N CA 0.432 53.438 53.050 -0.072 0.000 0.901 122 N CB 0.118 38.588 38.487 -0.029 0.000 0.976 122 N HN -0.076 nan 8.380 nan 0.000 0.444 123 V N 1.724 121.619 119.914 -0.032 0.000 2.231 123 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 123 V C 2.401 178.484 176.094 -0.018 0.000 1.054 123 V CA 1.978 64.271 62.300 -0.013 0.000 1.015 123 V CB -0.515 31.305 31.823 -0.004 0.000 0.638 123 V HN 0.315 nan 8.190 nan 0.000 0.444 124 M N -0.492 119.090 119.600 -0.031 0.000 2.213 124 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 124 M C 2.071 178.349 176.300 -0.037 0.000 1.062 124 M CA 1.866 57.147 55.300 -0.031 0.000 1.105 124 M CB -0.324 32.252 32.600 -0.040 0.000 1.385 124 M HN 0.134 nan 8.290 nan 0.000 0.417 125 K N -0.056 120.313 120.400 -0.052 0.000 2.103 125 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 125 K C 1.529 178.113 176.600 -0.028 0.000 1.052 125 K CA 1.333 57.590 56.287 -0.050 0.000 0.945 125 K CB -0.271 32.188 32.500 -0.069 0.000 0.722 125 K HN 0.417 nan 8.250 nan 0.000 0.443 126 N N 1.059 119.748 118.700 -0.019 0.000 2.244 126 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 126 N C 1.685 177.195 175.510 -0.001 0.000 1.016 126 N CA 0.774 53.820 53.050 -0.006 0.000 0.866 126 N CB -0.080 38.408 38.487 0.002 0.000 0.980 126 N HN 0.081 nan 8.380 nan 0.000 0.430 127 I N 1.063 121.632 120.570 -0.002 0.000 2.133 127 I HA -0.174 3.995 4.170 -0.001 0.000 0.238 127 I C 2.142 178.260 176.117 0.001 0.000 1.074 127 I CA 1.095 62.397 61.300 0.004 0.000 1.342 127 I CB -1.061 36.942 38.000 0.006 0.000 1.053 127 I HN 0.161 nan 8.210 nan 0.000 0.404 128 M N 0.634 120.231 119.600 -0.006 0.000 2.106 128 M HA -0.207 4.272 4.480 -0.001 0.000 0.259 128 M C 2.395 178.691 176.300 -0.007 0.000 1.068 128 M CA 2.104 57.399 55.300 -0.008 0.000 1.100 128 M CB -0.761 31.830 32.600 -0.016 0.000 1.351 128 M HN 0.278 nan 8.290 nan 0.000 0.404 129 A N 0.455 123.271 122.820 -0.007 0.000 2.070 129 A HA -0.004 4.315 4.320 -0.001 0.000 0.220 129 A C 2.333 179.918 177.584 0.002 0.000 1.159 129 A CA 1.810 53.845 52.037 -0.003 0.000 0.656 129 A CB -1.188 17.811 19.000 -0.002 0.000 0.800 129 A HN 0.572 nan 8.150 nan 0.000 0.453 130 G N -0.385 108.417 108.800 0.004 0.000 2.395 130 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.214 130 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.214 130 G C 1.490 176.395 174.900 0.009 0.000 1.177 130 G CA 0.682 45.788 45.100 0.009 0.000 0.794 130 G HN 0.366 nan 8.290 nan 0.000 0.532 131 L N 0.578 121.804 121.223 0.006 0.000 2.034 131 L HA -0.286 4.054 4.340 -0.001 0.000 0.217 131 L C 3.561 180.429 176.870 -0.003 0.000 1.077 131 L CA 2.316 57.157 54.840 0.001 0.000 0.769 131 L CB -0.863 41.194 42.059 -0.002 0.000 0.890 131 L HN 0.483 nan 8.230 nan 0.000 0.435 132 Q N -0.235 119.563 119.800 -0.004 0.000 2.364 132 Q HA -0.229 4.110 4.340 -0.001 0.000 0.209 132 Q C 1.946 177.945 176.000 -0.002 0.000 0.977 132 Q CA 1.543 57.343 55.803 -0.005 0.000 0.885 132 Q CB -0.695 28.040 28.738 -0.005 0.000 0.941 132 Q HN 0.688 nan 8.270 nan 0.000 0.464 133 Q N -0.436 119.366 119.800 0.003 0.000 2.360 133 Q HA 0.067 4.406 4.340 -0.001 0.000 0.202 133 Q C -0.318 175.686 176.000 0.007 0.000 0.915 133 Q CA 0.840 56.646 55.803 0.006 0.000 0.943 133 Q CB 0.298 29.042 28.738 0.010 0.000 1.064 133 Q HN 0.408 nan 8.270 nan 0.000 0.511 134 T N 2.373 116.929 114.554 0.004 0.000 2.863 134 T HA 0.374 4.723 4.350 -0.001 0.000 0.285 134 T C -0.478 174.216 174.700 -0.009 0.000 1.009 134 T CA -0.750 61.352 62.100 0.004 0.000 0.989 134 T CB 1.153 70.027 68.868 0.010 0.000 1.004 134 T HN 0.499 nan 8.240 nan 0.000 0.455 135 N N 1.595 120.290 118.700 -0.008 0.000 2.530 135 N HA 0.314 5.053 4.740 -0.001 0.000 0.283 135 N C 0.935 176.417 175.510 -0.048 0.000 1.238 135 N CA -0.528 52.505 53.050 -0.028 0.000 0.971 135 N CB 0.798 39.272 38.487 -0.022 0.000 1.195 135 N HN 0.348 nan 8.380 nan 0.000 0.583 136 S N -0.155 115.493 115.700 -0.086 0.000 2.368 136 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 136 S C 1.439 175.958 174.600 -0.134 0.000 1.029 136 S CA 0.931 59.044 58.200 -0.145 0.000 0.988 136 S CB -0.364 62.723 63.200 -0.187 0.000 0.838 136 S HN 0.718 nan 8.310 nan 0.000 0.462 137 E N 1.207 121.348 120.200 -0.098 0.000 2.033 137 E HA -0.208 4.141 4.350 -0.001 0.000 0.199 137 E C 2.169 178.859 176.600 0.152 0.000 1.011 137 E CA 1.672 58.046 56.400 -0.044 0.000 0.815 137 E CB 0.024 29.725 29.700 0.002 0.000 0.755 137 E HN 0.272 nan 8.360 nan 0.000 0.451 138 K N -0.157 120.310 120.400 0.112 0.000 2.057 138 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 138 K C 2.124 178.794 176.600 0.117 0.000 1.049 138 K CA 1.368 57.734 56.287 0.131 0.000 0.931 138 K CB -0.678 31.873 32.500 0.084 0.000 0.714 138 K HN 0.309 nan 8.250 nan 0.000 0.440 139 I N 0.260 120.856 120.570 0.043 0.000 2.252 139 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 139 I C 2.351 178.523 176.117 0.091 0.000 1.102 139 I CA 0.924 62.245 61.300 0.035 0.000 1.385 139 I CB -0.315 37.652 38.000 -0.055 0.000 1.064 139 I HN 0.071 nan 8.210 nan 0.000 0.414 140 L N 0.183 121.431 121.223 0.043 0.000 1.989 140 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 140 L C 2.310 179.501 176.870 0.535 0.000 1.071 140 L CA 1.754 56.721 54.840 0.212 0.000 0.749 140 L CB -0.698 41.397 42.059 0.061 0.000 0.890 140 L HN 0.158 nan 8.230 nan 0.000 0.431 141 L N -0.917 120.637 121.223 0.550 0.000 1.990 141 L HA -0.260 4.080 4.340 -0.001 0.000 0.213 141 L C 2.628 179.643 176.870 0.243 0.000 1.072 141 L CA 2.345 57.381 54.840 0.326 0.000 0.755 141 L CB -1.004 41.174 42.059 0.198 0.000 0.889 141 L HN 0.448 nan 8.230 nan 0.000 0.432 142 S N -1.446 114.391 115.700 0.228 0.000 2.359 142 S HA -0.293 4.176 4.470 -0.001 0.000 0.224 142 S C 1.648 176.418 174.600 0.282 0.000 1.035 142 S CA 1.501 59.818 58.200 0.195 0.000 1.018 142 S CB -1.320 61.983 63.200 0.172 0.000 0.876 142 S HN 0.721 nan 8.310 nan 0.000 0.448 143 W N 2.662 124.059 121.300 0.161 0.000 2.363 143 W HA -0.128 4.532 4.660 -0.000 0.000 0.296 143 W C 1.912 178.557 176.519 0.210 0.000 1.212 143 W CA 1.028 58.499 57.345 0.210 0.000 1.260 143 W CB -0.471 29.178 29.460 0.315 0.000 1.131 143 W HN 0.031 nan 8.180 nan 0.000 0.530 144 V N 1.612 121.699 119.914 0.288 0.000 2.295 144 V HA -0.319 3.801 4.120 -0.001 0.000 0.246 144 V C 2.515 178.546 176.094 -0.105 0.000 1.049 144 V CA 2.453 64.752 62.300 -0.001 0.000 1.024 144 V CB -0.907 31.066 31.823 0.250 0.000 0.648 144 V HN 0.167 nan 8.190 nan 0.000 0.447 145 R N -0.383 120.101 120.500 -0.027 0.000 2.083 145 R HA -0.215 4.124 4.340 -0.001 0.000 0.237 145 R C 2.428 178.694 176.300 -0.056 0.000 1.137 145 R CA 1.874 57.942 56.100 -0.053 0.000 0.951 145 R CB -0.386 29.905 30.300 -0.015 0.000 0.851 145 R HN 0.599 nan 8.270 nan 0.000 0.434 146 Q N -0.014 119.776 119.800 -0.016 0.000 2.046 146 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 146 Q C 2.276 178.214 176.000 -0.103 0.000 0.975 146 Q CA 1.813 57.603 55.803 -0.021 0.000 0.836 146 Q CB -0.014 28.750 28.738 0.043 0.000 0.896 146 Q HN 0.213 nan 8.270 nan 0.000 0.428 147 S N 0.482 116.057 115.700 -0.208 0.000 2.387 147 S HA -0.155 4.315 4.470 -0.001 0.000 0.230 147 S C 1.969 176.385 174.600 -0.307 0.000 1.035 147 S CA 1.747 59.752 58.200 -0.326 0.000 1.014 147 S CB -0.455 62.453 63.200 -0.485 0.000 0.836 147 S HN 0.645 nan 8.310 nan 0.000 0.466 148 T N -1.169 113.226 114.554 -0.266 0.000 3.163 148 T HA 0.359 4.708 4.350 -0.001 0.000 0.252 148 T C 1.606 176.264 174.700 -0.071 0.000 1.056 148 T CA 0.435 62.382 62.100 -0.254 0.000 0.947 148 T CB -0.130 68.543 68.868 -0.325 0.000 1.016 148 T HN 0.366 nan 8.240 nan 0.000 0.554 149 R N 2.539 123.008 120.500 -0.051 0.000 2.139 149 R HA -0.011 4.328 4.340 -0.001 0.000 0.243 149 R C 1.829 178.123 176.300 -0.010 0.000 1.145 149 R CA 1.741 57.825 56.100 -0.028 0.000 0.976 149 R CB -1.507 28.774 30.300 -0.033 0.000 0.866 149 R HN 0.558 nan 8.270 nan 0.000 0.449 150 N N -0.343 118.365 118.700 0.013 0.000 2.313 150 N HA 0.064 4.803 4.740 -0.001 0.000 0.207 150 N C -1.150 174.214 175.510 -0.243 0.000 1.141 150 N CA 0.185 53.171 53.050 -0.106 0.000 0.830 150 N CB 0.354 38.725 38.487 -0.193 0.000 1.008 150 N HN 0.567 nan 8.380 nan 0.000 0.481 151 Y N 0.913 121.073 120.300 -0.233 0.000 2.712 151 Y HA 0.297 4.846 4.550 -0.001 0.000 0.328 151 Y C -1.444 174.401 175.900 -0.092 0.000 0.995 151 Y CA -2.180 55.756 58.100 -0.273 0.000 1.283 151 Y CB 1.502 39.658 38.460 -0.506 0.000 1.092 151 Y HN -0.016 nan 8.280 nan 0.000 0.519 152 P HA -0.162 nan 4.420 nan 0.000 0.225 152 P C 0.341 177.696 177.300 0.091 0.000 1.148 152 P CA 1.216 64.352 63.100 0.060 0.000 0.779 152 P CB 0.520 32.241 31.700 0.035 0.000 0.780 153 Q N -0.650 119.258 119.800 0.180 0.000 2.432 153 Q HA 0.091 4.430 4.340 -0.001 0.000 0.205 153 Q C 0.661 176.734 176.000 0.121 0.000 0.945 153 Q CA 0.413 56.313 55.803 0.162 0.000 0.924 153 Q CB -0.383 28.492 28.738 0.229 0.000 1.016 153 Q HN 0.124 nan 8.270 nan 0.000 0.503 154 V N 2.077 122.057 119.914 0.110 0.000 2.435 154 V HA 0.307 4.427 4.120 -0.001 0.000 0.290 154 V C -0.396 175.657 176.094 -0.068 0.000 1.030 154 V CA -0.798 61.502 62.300 -0.000 0.000 0.881 154 V CB 1.594 33.389 31.823 -0.046 0.000 0.983 154 V HN 0.303 nan 8.190 nan 0.000 0.445 155 N N 4.042 122.669 118.700 -0.122 0.000 2.640 155 N HA 0.285 5.024 4.740 -0.001 0.000 0.262 155 N C -1.445 173.953 175.510 -0.187 0.000 1.174 155 N CA -0.324 52.653 53.050 -0.122 0.000 0.791 155 N CB 1.737 40.179 38.487 -0.075 0.000 1.279 155 N HN 0.410 nan 8.380 nan 0.000 0.535 156 V N 5.426 125.194 119.914 -0.243 0.000 2.427 156 V HA 0.177 4.297 4.120 -0.001 0.000 0.268 156 V C 1.388 177.361 176.094 -0.202 0.000 1.046 156 V CA -0.078 62.029 62.300 -0.322 0.000 0.970 156 V CB 0.783 32.334 31.823 -0.453 0.000 1.001 156 V HN 0.660 nan 8.190 nan 0.000 0.476 157 I N 1.881 122.352 120.570 -0.164 0.000 4.338 157 I HA 0.464 4.633 4.170 -0.001 0.000 0.329 157 I C 0.183 176.252 176.117 -0.078 0.000 1.378 157 I CA -0.275 60.968 61.300 -0.095 0.000 1.170 157 I CB 0.495 38.466 38.000 -0.049 0.000 1.206 157 I HN 0.685 nan 8.210 nan 0.000 0.432 158 N N -0.104 118.535 118.700 -0.102 0.000 3.277 158 N HA 0.369 5.109 4.740 -0.001 0.000 0.278 158 N C -0.968 174.526 175.510 -0.027 0.000 1.544 158 N CA -0.763 52.273 53.050 -0.024 0.000 0.869 158 N CB 0.264 38.807 38.487 0.093 0.000 1.584 158 N HN -0.071 nan 8.380 nan 0.000 0.564 159 F N -0.607 119.535 119.950 0.320 0.000 2.684 159 F HA 0.356 4.882 4.527 -0.001 0.000 0.298 159 F C 1.228 177.146 175.800 0.196 0.000 1.120 159 F CA 0.006 58.166 58.000 0.266 0.000 1.332 159 F CB -0.088 38.964 39.000 0.088 0.000 0.986 159 F HN 0.762 nan 8.300 nan 0.000 0.524 160 T N -4.844 109.948 114.554 0.397 0.000 1.944 160 T HA 0.043 4.392 4.350 -0.001 0.000 0.177 160 T C 1.985 176.891 174.700 0.343 0.000 0.694 160 T CA 0.701 62.982 62.100 0.303 0.000 1.337 160 T CB -0.568 68.430 68.868 0.217 0.000 3.196 160 T HN 0.015 nan 8.240 nan 0.000 0.405 161 T N 0.850 115.534 114.554 0.217 0.000 2.897 161 T HA -0.075 4.274 4.350 -0.001 0.000 0.271 161 T C 1.977 176.753 174.700 0.127 0.000 1.084 161 T CA 1.557 63.745 62.100 0.147 0.000 1.123 161 T CB -1.182 67.729 68.868 0.073 0.000 0.865 161 T HN 0.361 nan 8.240 nan 0.000 0.496 162 S N 0.141 115.906 115.700 0.109 0.000 2.595 162 S HA 0.051 4.521 4.470 -0.001 0.000 0.235 162 S C 0.469 174.923 174.600 -0.244 0.000 0.974 162 S CA 0.416 58.530 58.200 -0.144 0.000 0.942 162 S CB -0.479 62.500 63.200 -0.367 0.000 0.766 162 S HN 0.825 nan 8.310 nan 0.000 0.536 163 W N 0.434 121.765 121.300 0.050 0.000 2.870 163 W HA 0.371 5.031 4.660 -0.001 0.000 0.358 163 W C 2.000 178.558 176.519 0.066 0.000 1.043 163 W CA -0.505 56.886 57.345 0.076 0.000 1.692 163 W CB -0.502 29.034 29.460 0.128 0.000 1.100 163 W HN 0.049 nan 8.180 nan 0.000 0.557 164 S N 1.185 117.016 115.700 0.217 0.000 2.353 164 S HA -0.260 4.209 4.470 -0.001 0.000 0.222 164 S C 1.435 176.087 174.600 0.087 0.000 1.035 164 S CA 2.195 60.479 58.200 0.140 0.000 1.025 164 S CB -0.740 62.512 63.200 0.088 0.000 0.902 164 S HN 0.496 nan 8.310 nan 0.000 0.440 165 D N 0.714 121.142 120.400 0.046 0.000 2.411 165 D HA 0.069 4.708 4.640 -0.001 0.000 0.226 165 D C 1.282 177.591 176.300 0.015 0.000 0.988 165 D CA 1.027 55.035 54.000 0.013 0.000 0.938 165 D CB -0.933 39.861 40.800 -0.010 0.000 0.883 165 D HN 0.464 nan 8.370 nan 0.000 0.525 166 G N -0.238 108.597 108.800 0.057 0.000 2.284 166 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.261 166 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.261 166 G C 1.060 175.999 174.900 0.065 0.000 0.997 166 G CA 0.615 45.738 45.100 0.039 0.000 0.621 166 G HN 0.451 nan 8.290 nan 0.000 0.534 167 L N 0.290 121.550 121.223 0.061 0.000 2.023 167 L HA 0.171 4.511 4.340 -0.001 0.000 0.205 167 L C 3.372 180.370 176.870 0.214 0.000 1.073 167 L CA 1.785 56.721 54.840 0.160 0.000 0.745 167 L CB -0.793 41.355 42.059 0.149 0.000 0.900 167 L HN 0.372 nan 8.230 nan 0.000 0.435 168 A N 0.129 122.940 122.820 -0.017 0.000 1.883 168 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 168 A C 2.224 179.805 177.584 -0.004 0.000 1.186 168 A CA 1.915 53.804 52.037 -0.247 0.000 0.624 168 A CB -0.810 17.679 19.000 -0.851 0.000 0.822 168 A HN 0.323 nan 8.150 nan 0.000 0.444 169 L N 0.568 121.966 121.223 0.291 0.000 2.012 169 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 169 L C 1.942 179.037 176.870 0.374 0.000 1.073 169 L CA 2.213 57.374 54.840 0.535 0.000 0.748 169 L CB -0.980 41.410 42.059 0.550 0.000 0.891 169 L HN 0.388 nan 8.230 nan 0.000 0.431 170 N N -0.150 118.764 118.700 0.357 0.000 2.106 170 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 170 N C 1.809 177.622 175.510 0.506 0.000 1.029 170 N CA 1.502 54.868 53.050 0.527 0.000 0.848 170 N CB -0.256 38.545 38.487 0.523 0.000 1.007 170 N HN 0.488 nan 8.380 nan 0.000 0.423 171 A N 1.670 124.639 122.820 0.249 0.000 1.892 171 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 171 A C 2.281 179.534 177.584 -0.551 0.000 1.188 171 A CA 1.262 52.915 52.037 -0.639 0.000 0.631 171 A CB -0.888 17.526 19.000 -0.976 0.000 0.822 171 A HN 0.275 nan 8.150 nan 0.000 0.447 172 L N -0.112 120.987 121.223 -0.208 0.000 2.042 172 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 172 L C 2.220 179.120 176.870 0.051 0.000 1.076 172 L CA 1.910 56.673 54.840 -0.128 0.000 0.749 172 L CB -0.358 41.724 42.059 0.038 0.000 0.893 172 L HN 0.461 nan 8.230 nan 0.000 0.432 173 I N -1.451 119.242 120.570 0.204 0.000 2.315 173 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 173 I C 2.526 178.764 176.117 0.201 0.000 1.117 173 I CA 1.270 62.740 61.300 0.283 0.000 1.404 173 I CB -0.702 37.542 38.000 0.407 0.000 1.071 173 I HN 0.417 nan 8.210 nan 0.000 0.419 174 H N 0.999 120.080 119.070 0.018 0.000 2.353 174 H HA -0.182 4.374 4.556 -0.001 0.000 0.300 174 H C 2.547 177.774 175.328 -0.169 0.000 1.090 174 H CA 2.011 57.956 56.048 -0.172 0.000 1.327 174 H CB 0.253 29.905 29.762 -0.183 0.000 1.383 174 H HN 0.376 nan 8.280 nan 0.000 0.508 175 S N -0.112 115.409 115.700 -0.298 0.000 2.383 175 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 175 S C 1.828 176.129 174.600 -0.497 0.000 1.030 175 S CA 1.398 59.369 58.200 -0.381 0.000 1.002 175 S CB -0.521 62.345 63.200 -0.557 0.000 0.829 175 S HN 0.576 nan 8.310 nan 0.000 0.467 176 H N 0.660 119.660 119.070 -0.116 0.000 2.465 176 H HA 0.301 4.856 4.556 -0.001 0.000 0.289 176 H C 0.407 175.696 175.328 -0.066 0.000 1.022 176 H CA 0.616 56.630 56.048 -0.057 0.000 1.340 176 H CB 0.218 29.989 29.762 0.015 0.000 1.437 176 H HN 0.240 nan 8.280 nan 0.000 0.539 177 R N 1.396 121.886 120.500 -0.016 0.000 2.651 177 R HA 0.178 4.517 4.340 -0.001 0.000 0.282 177 R C -2.123 174.052 176.300 -0.209 0.000 1.565 177 R CA -1.745 54.330 56.100 -0.041 0.000 1.661 177 R CB 0.758 31.102 30.300 0.072 0.000 1.189 177 R HN 0.251 nan 8.270 nan 0.000 0.621 178 P HA -0.151 nan 4.420 nan 0.000 0.226 178 P C 0.605 177.747 177.300 -0.263 0.000 1.153 178 P CA 1.038 63.768 63.100 -0.617 0.000 0.777 178 P CB 0.304 31.711 31.700 -0.488 0.000 0.794 179 D N -0.090 120.240 120.400 -0.117 0.000 2.264 179 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 179 D C 1.871 178.208 176.300 0.060 0.000 0.966 179 D CA 0.741 54.734 54.000 -0.012 0.000 0.864 179 D CB -1.003 39.799 40.800 0.004 0.000 0.933 179 D HN 0.158 nan 8.370 nan 0.000 0.499 180 L N -1.138 120.139 121.223 0.091 0.000 2.313 180 L HA 0.170 4.509 4.340 -0.001 0.000 0.214 180 L C 0.133 177.275 176.870 0.454 0.000 1.119 180 L CA 0.193 55.192 54.840 0.264 0.000 0.809 180 L CB -0.371 41.912 42.059 0.374 0.000 0.933 180 L HN 0.215 nan 8.230 nan 0.000 0.449 181 F N -3.663 116.462 119.950 0.292 0.000 3.194 181 F HA 0.396 4.922 4.527 -0.001 0.000 0.327 181 F C -1.618 174.373 175.800 0.317 0.000 1.141 181 F CA -1.865 56.307 58.000 0.287 0.000 0.862 181 F CB 0.838 40.047 39.000 0.348 0.000 1.447 181 F HN -0.311 nan 8.300 nan 0.000 0.479 182 D N 1.524 122.186 120.400 0.437 0.000 2.349 182 D HA 0.141 4.780 4.640 -0.001 0.000 0.232 182 D C 0.531 176.922 176.300 0.151 0.000 1.071 182 D CA -0.635 53.497 54.000 0.220 0.000 0.832 182 D CB 0.939 41.843 40.800 0.173 0.000 1.086 182 D HN 0.685 nan 8.370 nan 0.000 0.504 183 W N 4.853 125.953 121.300 -0.333 0.000 2.302 183 W HA -0.286 4.374 4.660 -0.001 0.000 0.320 183 W C 0.855 177.327 176.519 -0.078 0.000 1.241 183 W CA 1.135 58.293 57.345 -0.311 0.000 1.264 183 W CB -0.024 29.245 29.460 -0.318 0.000 1.154 183 W HN 0.518 nan 8.180 nan 0.000 0.483 184 N N 0.511 119.128 118.700 -0.137 0.000 2.205 184 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 184 N C 1.735 177.091 175.510 -0.256 0.000 1.015 184 N CA 2.140 55.036 53.050 -0.257 0.000 0.862 184 N CB -0.930 37.504 38.487 -0.089 0.000 0.986 184 N HN 0.183 nan 8.380 nan 0.000 0.429 185 S N 0.007 115.616 115.700 -0.152 0.000 2.515 185 S HA 0.041 4.511 4.470 -0.001 0.000 0.231 185 S C 1.985 176.433 174.600 -0.254 0.000 0.987 185 S CA 0.207 58.316 58.200 -0.151 0.000 0.936 185 S CB -0.176 62.986 63.200 -0.064 0.000 0.766 185 S HN 0.027 nan 8.310 nan 0.000 0.528 186 V N 1.213 120.908 119.914 -0.365 0.000 2.599 186 V HA -0.010 4.110 4.120 -0.001 0.000 0.245 186 V C 2.459 178.254 176.094 -0.499 0.000 1.046 186 V CA 1.006 63.022 62.300 -0.472 0.000 1.065 186 V CB -0.174 31.367 31.823 -0.471 0.000 0.703 186 V HN 0.450 nan 8.190 nan 0.000 0.464 187 V N 1.050 120.558 119.914 -0.677 0.000 2.490 187 V HA -0.178 3.941 4.120 -0.001 0.000 0.250 187 V C 2.328 178.236 176.094 -0.310 0.000 1.061 187 V CA 2.137 64.106 62.300 -0.552 0.000 1.064 187 V CB -0.891 30.572 31.823 -0.601 0.000 0.670 187 V HN 0.717 nan 8.190 nan 0.000 0.461 188 S N -0.644 114.900 115.700 -0.260 0.000 2.575 188 S HA 0.068 4.537 4.470 -0.001 0.000 0.215 188 S C 1.096 175.606 174.600 -0.150 0.000 0.966 188 S CA -0.072 58.026 58.200 -0.170 0.000 0.911 188 S CB -0.198 62.923 63.200 -0.132 0.000 0.780 188 S HN 0.512 nan 8.310 nan 0.000 0.514 189 Q N 2.463 122.154 119.800 -0.182 0.000 2.534 189 Q HA 0.301 4.640 4.340 -0.001 0.000 0.223 189 Q C 0.834 176.757 176.000 -0.128 0.000 1.239 189 Q CA 0.047 55.760 55.803 -0.150 0.000 0.936 189 Q CB 0.030 28.660 28.738 -0.180 0.000 1.457 189 Q HN 0.518 nan 8.270 nan 0.000 0.547 190 Q N 1.101 120.842 119.800 -0.098 0.000 2.242 190 Q HA -0.156 4.183 4.340 -0.001 0.000 0.211 190 Q C 0.200 176.159 176.000 -0.067 0.000 0.992 190 Q CA 1.449 57.205 55.803 -0.078 0.000 0.889 190 Q CB -0.086 28.616 28.738 -0.060 0.000 0.913 190 Q HN 0.575 nan 8.270 nan 0.000 0.422 191 S N -0.683 114.978 115.700 -0.066 0.000 2.455 191 S HA 0.342 4.812 4.470 -0.001 0.000 0.278 191 S C 0.875 175.438 174.600 -0.062 0.000 1.216 191 S CA -0.076 58.092 58.200 -0.054 0.000 1.055 191 S CB 1.065 64.237 63.200 -0.047 0.000 0.939 191 S HN 0.343 nan 8.310 nan 0.000 0.494 192 A N 5.056 127.848 122.820 -0.046 0.000 1.898 192 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 192 A C 2.290 179.849 177.584 -0.040 0.000 1.181 192 A CA 2.086 54.099 52.037 -0.040 0.000 0.620 192 A CB -1.453 17.537 19.000 -0.017 0.000 0.819 192 A HN 0.778 nan 8.150 nan 0.000 0.442 193 T N -0.724 113.815 114.554 -0.025 0.000 2.699 193 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 193 T C 2.473 177.149 174.700 -0.039 0.000 1.036 193 T CA 2.588 64.679 62.100 -0.015 0.000 1.147 193 T CB -0.365 68.506 68.868 0.005 0.000 0.862 193 T HN 0.776 nan 8.240 nan 0.000 0.446 194 Q N 1.153 120.924 119.800 -0.048 0.000 2.187 194 Q HA -0.003 4.336 4.340 -0.001 0.000 0.199 194 Q C 2.202 178.152 176.000 -0.083 0.000 0.957 194 Q CA 1.025 56.796 55.803 -0.054 0.000 0.857 194 Q CB -0.565 28.142 28.738 -0.050 0.000 0.929 194 Q HN 0.594 nan 8.270 nan 0.000 0.453 195 R N 0.023 120.456 120.500 -0.111 0.000 2.096 195 R HA 0.012 4.352 4.340 -0.001 0.000 0.235 195 R C 2.393 178.605 176.300 -0.146 0.000 1.127 195 R CA 1.393 57.411 56.100 -0.137 0.000 0.968 195 R CB -0.489 29.733 30.300 -0.130 0.000 0.861 195 R HN 0.477 nan 8.270 nan 0.000 0.440 196 L N 0.941 122.027 121.223 -0.229 0.000 2.027 196 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 196 L C 2.332 178.716 176.870 -0.810 0.000 1.074 196 L CA 1.489 55.990 54.840 -0.566 0.000 0.745 196 L CB -0.440 41.378 42.059 -0.402 0.000 0.898 196 L HN 0.213 nan 8.230 nan 0.000 0.433 197 E N -0.981 119.032 120.200 -0.312 0.000 2.110 197 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 197 E C 2.052 178.607 176.600 -0.075 0.000 0.988 197 E CA 1.114 57.460 56.400 -0.090 0.000 0.804 197 E CB -0.398 29.320 29.700 0.031 0.000 0.745 197 E HN 0.521 nan 8.360 nan 0.000 0.458 198 H N 1.428 120.388 119.070 -0.183 0.000 2.290 198 H HA -0.076 4.479 4.556 -0.001 0.000 0.298 198 H C 2.042 177.260 175.328 -0.183 0.000 1.087 198 H CA 1.980 57.924 56.048 -0.175 0.000 1.291 198 H CB -0.101 29.523 29.762 -0.230 0.000 1.369 198 H HN 0.165 nan 8.280 nan 0.000 0.492 199 A N 0.765 123.497 122.820 -0.146 0.000 1.902 199 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 199 A C 2.346 179.946 177.584 0.026 0.000 1.181 199 A CA 1.546 53.521 52.037 -0.103 0.000 0.623 199 A CB -1.109 17.902 19.000 0.019 0.000 0.818 199 A HN 0.385 nan 8.150 nan 0.000 0.443 200 F N 0.934 120.920 119.950 0.060 0.000 2.161 200 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 200 F C 2.296 178.102 175.800 0.009 0.000 1.089 200 F CA 1.025 59.062 58.000 0.062 0.000 1.282 200 F CB -1.041 37.954 39.000 -0.008 0.000 1.010 200 F HN 0.226 nan 8.300 nan 0.000 0.485 201 N N 0.479 119.265 118.700 0.143 0.000 2.106 201 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 201 N C 2.055 177.623 175.510 0.097 0.000 1.029 201 N CA 1.116 54.252 53.050 0.143 0.000 0.848 201 N CB -0.603 37.993 38.487 0.182 0.000 1.007 201 N HN 0.201 nan 8.380 nan 0.000 0.423 202 I N 1.686 122.220 120.570 -0.059 0.000 2.163 202 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 202 I C 2.263 178.429 176.117 0.083 0.000 1.085 202 I CA 1.196 62.486 61.300 -0.017 0.000 1.347 202 I CB -0.338 37.582 38.000 -0.133 0.000 1.044 202 I HN 0.081 nan 8.210 nan 0.000 0.408 203 A N -0.052 122.837 122.820 0.115 0.000 1.933 203 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 203 A C 2.353 179.957 177.584 0.035 0.000 1.175 203 A CA 1.991 54.105 52.037 0.128 0.000 0.628 203 A CB -0.522 18.615 19.000 0.229 0.000 0.814 203 A HN 0.357 nan 8.150 nan 0.000 0.444 204 R N -1.334 119.127 120.500 -0.064 0.000 2.062 204 R HA -0.059 4.281 4.340 -0.001 0.000 0.229 204 R C 1.653 177.714 176.300 -0.400 0.000 1.128 204 R CA 1.907 57.811 56.100 -0.326 0.000 0.960 204 R CB -0.767 29.168 30.300 -0.609 0.000 0.855 204 R HN 0.521 nan 8.270 nan 0.000 0.432 205 Y N 0.206 120.541 120.300 0.058 0.000 2.347 205 Y HA 0.129 4.679 4.550 -0.001 0.000 0.294 205 Y C 2.214 178.144 175.900 0.050 0.000 1.117 205 Y CA 0.685 58.812 58.100 0.045 0.000 1.184 205 Y CB -0.058 38.422 38.460 0.034 0.000 1.047 205 Y HN 0.067 nan 8.280 nan 0.000 0.546 206 Q N -0.275 119.630 119.800 0.175 0.000 2.250 206 Q HA 0.110 4.449 4.340 -0.001 0.000 0.200 206 Q C 1.825 177.885 176.000 0.100 0.000 0.941 206 Q CA 0.956 56.842 55.803 0.138 0.000 0.872 206 Q CB 0.149 28.976 28.738 0.149 0.000 0.965 206 Q HN 0.495 nan 8.270 nan 0.000 0.480 207 L N -1.119 120.150 121.223 0.078 0.000 2.638 207 L HA 0.288 4.627 4.340 -0.001 0.000 0.232 207 L C 1.032 177.914 176.870 0.020 0.000 1.099 207 L CA 0.464 55.336 54.840 0.053 0.000 0.883 207 L CB 0.308 42.404 42.059 0.061 0.000 1.136 207 L HN 0.330 nan 8.230 nan 0.000 0.492 208 G N 0.797 109.598 108.800 0.003 0.000 2.157 208 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 208 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 208 G C 0.215 175.092 174.900 -0.038 0.000 0.979 208 G CA -0.393 44.697 45.100 -0.017 0.000 0.650 208 G HN 0.123 nan 8.290 nan 0.000 0.529 209 I N 1.510 122.057 120.570 -0.037 0.000 2.396 209 I HA 0.319 4.489 4.170 -0.001 0.000 0.289 209 I C 0.788 176.896 176.117 -0.015 0.000 1.056 209 I CA -1.128 60.153 61.300 -0.031 0.000 1.365 209 I CB 0.881 38.855 38.000 -0.043 0.000 1.407 209 I HN 0.306 nan 8.210 nan 0.000 0.509 210 E N 6.912 127.106 120.200 -0.011 0.000 2.415 210 E HA -0.014 4.336 4.350 -0.001 0.000 0.263 210 E C -0.305 176.318 176.600 0.038 0.000 0.995 210 E CA 0.050 56.441 56.400 -0.015 0.000 0.915 210 E CB 0.440 30.130 29.700 -0.017 0.000 0.951 210 E HN 0.283 nan 8.360 nan 0.000 0.449 211 K N 5.962 126.334 120.400 -0.047 0.000 2.054 211 K HA 0.057 4.376 4.320 -0.001 0.000 0.242 211 K C 0.621 177.085 176.600 -0.227 0.000 1.157 211 K CA -0.014 56.174 56.287 -0.165 0.000 1.079 211 K CB 0.001 32.386 32.500 -0.192 0.000 1.331 211 K HN 0.631 nan 8.250 nan 0.000 0.317 212 L N 1.474 122.575 121.223 -0.204 0.000 2.141 212 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 212 L C 0.858 177.528 176.870 -0.333 0.000 1.094 212 L CA 0.967 55.690 54.840 -0.194 0.000 0.763 212 L CB -0.276 41.741 42.059 -0.071 0.000 0.908 212 L HN 0.445 nan 8.230 nan 0.000 0.437 213 L N -0.405 120.434 121.223 -0.640 0.000 2.334 213 L HA 0.380 4.720 4.340 -0.001 0.000 0.275 213 L C -0.788 175.699 176.870 -0.637 0.000 1.036 213 L CA -0.724 53.714 54.840 -0.669 0.000 0.807 213 L CB 1.457 42.953 42.059 -0.938 0.000 1.231 213 L HN -0.100 nan 8.230 nan 0.000 0.438 214 D N 1.775 122.009 120.400 -0.276 0.000 2.228 214 D HA 0.277 4.916 4.640 -0.001 0.000 0.247 214 D C -1.731 174.636 176.300 0.111 0.000 0.995 214 D CA -1.687 52.275 54.000 -0.064 0.000 0.903 214 D CB 2.109 42.891 40.800 -0.030 0.000 1.205 214 D HN 0.169 nan 8.370 nan 0.000 0.459 215 P HA -0.163 nan 4.420 nan 0.000 0.216 215 P C 1.113 178.492 177.300 0.133 0.000 1.150 215 P CA 1.260 64.504 63.100 0.240 0.000 0.843 215 P CB 0.286 32.076 31.700 0.150 0.000 0.787 216 E N -0.494 119.757 120.200 0.084 0.000 2.338 216 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 216 E C 0.836 177.470 176.600 0.057 0.000 1.007 216 E CA 1.054 57.490 56.400 0.060 0.000 0.849 216 E CB -1.048 28.677 29.700 0.042 0.000 0.774 216 E HN 0.341 nan 8.360 nan 0.000 0.506 217 D N 0.987 121.415 120.400 0.047 0.000 2.317 217 D HA -0.031 4.608 4.640 -0.001 0.000 0.211 217 D C 1.923 178.263 176.300 0.066 0.000 0.966 217 D CA 0.598 54.618 54.000 0.034 0.000 0.876 217 D CB 0.379 41.166 40.800 -0.021 0.000 0.927 217 D HN 0.168 nan 8.370 nan 0.000 0.519 218 V N 0.255 120.232 119.914 0.105 0.000 2.743 218 V HA -0.025 4.095 4.120 -0.001 0.000 0.237 218 V C 0.772 176.945 176.094 0.131 0.000 1.113 218 V CA 0.210 62.599 62.300 0.148 0.000 1.141 218 V CB -0.036 31.924 31.823 0.228 0.000 0.873 218 V HN -0.055 nan 8.190 nan 0.000 0.486 219 D N 1.690 122.155 120.400 0.108 0.000 2.545 219 D HA 0.328 4.968 4.640 -0.001 0.000 0.227 219 D C -0.132 176.198 176.300 0.049 0.000 1.150 219 D CA 0.694 54.737 54.000 0.072 0.000 1.046 219 D CB -0.276 40.559 40.800 0.058 0.000 1.098 219 D HN 0.394 nan 8.370 nan 0.000 0.502 220 T N -0.074 114.505 114.554 0.041 0.000 2.893 220 T HA 0.132 4.481 4.350 -0.001 0.000 0.337 220 T C 1.205 175.893 174.700 -0.021 0.000 1.587 220 T CA -0.446 61.668 62.100 0.023 0.000 1.066 220 T CB 0.893 69.794 68.868 0.055 0.000 1.414 220 T HN 0.039 nan 8.240 nan 0.000 0.488 221 T N 1.962 116.456 114.554 -0.100 0.000 2.788 221 T HA -0.013 4.336 4.350 -0.001 0.000 0.268 221 T C 0.154 174.618 174.700 -0.393 0.000 1.044 221 T CA 1.619 63.537 62.100 -0.302 0.000 1.139 221 T CB -0.323 68.226 68.868 -0.532 0.000 0.867 221 T HN 0.583 nan 8.240 nan 0.000 0.454 222 Y N 1.618 121.946 120.300 0.047 0.000 2.837 222 Y HA 0.402 4.952 4.550 -0.001 0.000 0.356 222 Y C -2.608 173.324 175.900 0.053 0.000 1.035 222 Y CA -3.745 54.384 58.100 0.049 0.000 1.165 222 Y CB 0.161 38.643 38.460 0.037 0.000 1.147 222 Y HN 0.079 nan 8.280 nan 0.000 0.628 223 P HA 0.059 nan 4.420 nan 0.000 0.274 223 P C -0.378 177.003 177.300 0.135 0.000 1.231 223 P CA -0.353 62.831 63.100 0.140 0.000 0.790 223 P CB 0.997 32.787 31.700 0.150 0.000 0.951 224 D N 0.656 121.111 120.400 0.091 0.000 2.325 224 D HA 0.040 4.679 4.640 -0.001 0.000 0.251 224 D C 1.216 177.551 176.300 0.058 0.000 1.196 224 D CA -0.173 53.865 54.000 0.064 0.000 0.866 224 D CB 0.623 41.439 40.800 0.027 0.000 1.101 224 D HN 0.206 nan 8.370 nan 0.000 0.476 225 K N 3.428 123.872 120.400 0.074 0.000 1.991 225 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 225 K C 1.378 177.985 176.600 0.012 0.000 1.049 225 K CA 1.249 57.588 56.287 0.087 0.000 0.932 225 K CB 0.130 32.698 32.500 0.113 0.000 0.717 225 K HN 0.298 nan 8.250 nan 0.000 0.441 226 K N 0.327 120.719 120.400 -0.014 0.000 2.032 226 K HA -0.108 4.211 4.320 -0.001 0.000 0.209 226 K C 2.182 178.742 176.600 -0.067 0.000 1.048 226 K CA 2.059 58.313 56.287 -0.056 0.000 0.927 226 K CB -0.083 32.391 32.500 -0.043 0.000 0.712 226 K HN 0.160 nan 8.250 nan 0.000 0.441 227 S N 1.075 116.747 115.700 -0.046 0.000 2.382 227 S HA -0.108 4.362 4.470 -0.001 0.000 0.228 227 S C 2.003 176.569 174.600 -0.056 0.000 1.027 227 S CA 1.096 59.263 58.200 -0.054 0.000 0.991 227 S CB -0.293 62.871 63.200 -0.060 0.000 0.823 227 S HN 0.189 nan 8.310 nan 0.000 0.469 228 I N 0.999 121.531 120.570 -0.064 0.000 2.202 228 I HA -0.153 4.017 4.170 -0.001 0.000 0.242 228 I C 2.352 178.390 176.117 -0.132 0.000 1.091 228 I CA 0.704 61.942 61.300 -0.104 0.000 1.368 228 I CB -0.373 37.530 38.000 -0.162 0.000 1.058 228 I HN 0.204 nan 8.210 nan 0.000 0.410 229 L N 0.703 121.804 121.223 -0.204 0.000 1.997 229 L HA -0.291 4.049 4.340 -0.001 0.000 0.216 229 L C 2.554 179.265 176.870 -0.264 0.000 1.074 229 L CA 2.122 56.708 54.840 -0.423 0.000 0.763 229 L CB -0.684 41.105 42.059 -0.451 0.000 0.890 229 L HN 0.293 nan 8.230 nan 0.000 0.434 230 M N -2.474 117.032 119.600 -0.157 0.000 2.065 230 M HA -0.301 4.178 4.480 -0.001 0.000 0.259 230 M C 2.357 178.633 176.300 -0.040 0.000 1.069 230 M CA 2.225 57.466 55.300 -0.098 0.000 1.110 230 M CB -0.578 31.982 32.600 -0.067 0.000 1.328 230 M HN 0.338 nan 8.290 nan 0.000 0.405 231 Y N 1.327 121.545 120.300 -0.137 0.000 2.181 231 Y HA -0.222 4.328 4.550 -0.001 0.000 0.288 231 Y C 2.050 177.918 175.900 -0.053 0.000 1.146 231 Y CA 1.767 59.806 58.100 -0.102 0.000 1.164 231 Y CB -0.301 38.088 38.460 -0.118 0.000 0.982 231 Y HN 0.262 nan 8.280 nan 0.000 0.515 232 I N -0.460 120.067 120.570 -0.071 0.000 2.493 232 I HA -0.250 3.920 4.170 -0.001 0.000 0.254 232 I C 2.149 178.268 176.117 0.003 0.000 1.160 232 I CA 1.571 62.860 61.300 -0.017 0.000 1.445 232 I CB -1.763 36.286 38.000 0.081 0.000 1.086 232 I HN 0.241 nan 8.210 nan 0.000 0.433 233 T N 0.526 115.020 114.554 -0.099 0.000 2.746 233 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 233 T C 2.193 176.844 174.700 -0.080 0.000 1.039 233 T CA 1.731 63.758 62.100 -0.122 0.000 1.142 233 T CB -0.167 68.602 68.868 -0.165 0.000 0.866 233 T HN 0.260 nan 8.240 nan 0.000 0.444 234 S N 1.355 116.975 115.700 -0.134 0.000 2.374 234 S HA -0.042 4.427 4.470 -0.001 0.000 0.227 234 S C 2.017 176.538 174.600 -0.132 0.000 1.037 234 S CA 1.007 59.117 58.200 -0.150 0.000 1.024 234 S CB -0.517 62.530 63.200 -0.255 0.000 0.861 234 S HN 0.397 nan 8.310 nan 0.000 0.456 235 L N -0.222 120.923 121.223 -0.129 0.000 2.046 235 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 235 L C 2.240 179.139 176.870 0.047 0.000 1.077 235 L CA 1.361 56.212 54.840 0.018 0.000 0.747 235 L CB -0.656 41.510 42.059 0.177 0.000 0.896 235 L HN 0.281 nan 8.230 nan 0.000 0.432 236 F N 1.234 121.033 119.950 -0.252 0.000 2.171 236 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 236 F C 2.579 178.108 175.800 -0.452 0.000 1.090 236 F CA 1.547 59.090 58.000 -0.762 0.000 1.293 236 F CB -0.281 38.105 39.000 -1.023 0.000 1.013 236 F HN 0.057 nan 8.300 nan 0.000 0.486 237 Q N -0.361 119.373 119.800 -0.110 0.000 2.364 237 Q HA -0.105 4.235 4.340 -0.001 0.000 0.209 237 Q C 1.715 177.598 176.000 -0.194 0.000 0.977 237 Q CA 1.597 57.319 55.803 -0.134 0.000 0.885 237 Q CB -0.114 28.596 28.738 -0.048 0.000 0.941 237 Q HN 0.550 nan 8.270 nan 0.000 0.464 238 V N -4.032 115.777 119.914 -0.176 0.000 3.330 238 V HA 0.336 4.455 4.120 -0.001 0.000 0.309 238 V C 0.178 176.200 176.094 -0.120 0.000 1.481 238 V CA -0.256 61.968 62.300 -0.126 0.000 1.068 238 V CB 0.017 31.802 31.823 -0.064 0.000 0.935 238 V HN -0.000 nan 8.190 nan 0.000 0.453 239 L N 1.106 122.222 121.223 -0.178 0.000 2.313 239 L HA 0.669 5.008 4.340 -0.001 0.000 0.268 239 L C -2.347 174.370 176.870 -0.255 0.000 1.010 239 L CA -2.229 52.517 54.840 -0.157 0.000 0.814 239 L CB 1.937 43.932 42.059 -0.107 0.000 1.304 239 L HN -0.027 nan 8.230 nan 0.000 0.441 240 P HA 0.039 nan 4.420 nan 0.000 0.269 240 P C -1.340 175.926 177.300 -0.056 0.000 1.209 240 P CA -0.110 62.950 63.100 -0.065 0.000 0.776 240 P CB 0.260 32.031 31.700 0.119 0.000 0.876 241 Q N -0.178 119.540 119.800 -0.136 0.000 2.490 241 Q HA 0.327 4.667 4.340 -0.001 0.000 0.397 241 Q C 0.237 176.318 176.000 0.135 0.000 0.937 241 Q CA -0.455 55.223 55.803 -0.208 0.000 1.108 241 Q CB 0.148 28.433 28.738 -0.754 0.000 1.336 241 Q HN 0.517 nan 8.270 nan 0.000 0.410 242 Q N 0.914 120.901 119.800 0.311 0.000 2.293 242 Q HA 0.484 4.824 4.340 -0.001 0.000 0.263 242 Q C 0.025 176.235 176.000 0.350 0.000 1.002 242 Q CA -0.255 55.704 55.803 0.259 0.000 0.910 242 Q CB 0.568 29.428 28.738 0.204 0.000 1.185 242 Q HN 0.469 nan 8.270 nan 0.000 0.401 243 V N -1.382 118.690 119.914 0.263 0.000 3.158 243 V HA 0.946 5.066 4.120 -0.001 0.000 0.315 243 V C 0.017 176.207 176.094 0.160 0.000 1.148 243 V CA -0.715 61.738 62.300 0.254 0.000 1.042 243 V CB 2.174 34.141 31.823 0.240 0.000 1.101 243 V HN 0.725 nan 8.190 nan 0.000 0.448 244 S N 0.467 116.248 115.700 0.136 0.000 2.509 244 S HA 0.852 5.322 4.470 -0.001 0.000 0.297 244 S C -0.708 173.940 174.600 0.079 0.000 1.118 244 S CA -0.603 57.653 58.200 0.094 0.000 1.074 244 S CB 0.560 63.809 63.200 0.082 0.000 1.038 244 S HN 0.662 nan 8.310 nan 0.000 0.498 245 I N 2.339 122.945 120.570 0.060 0.000 2.865 245 I HA 0.463 4.632 4.170 -0.001 0.000 0.302 245 I C -0.240 175.900 176.117 0.038 0.000 1.140 245 I CA -0.670 60.658 61.300 0.047 0.000 1.021 245 I CB 1.938 39.963 38.000 0.042 0.000 1.233 245 I HN 0.664 nan 8.210 nan 0.000 0.427 246 E N 0.000 120.219 120.200 0.032 0.000 2.725 246 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 246 E CA 0.000 56.416 56.400 0.026 0.000 0.976 246 E CB 0.000 29.714 29.700 0.023 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440