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_A 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 -1.380 114.307 115.700 -0.022 0.000 2.433 10 S HA 0.389 4.896 4.470 0.061 0.000 0.216 10 S C 1.953 176.529 174.600 -0.040 0.000 1.031 10 S CA 1.543 59.723 58.200 -0.033 0.000 0.931 10 S CB -0.321 62.856 63.200 -0.038 0.000 0.875 10 S HN 2.060 nan 8.310 nan 0.000 0.553 11 Y N 1.240 121.517 120.300 -0.038 0.000 3.091 11 Y HA -0.122 4.464 4.550 0.061 0.000 0.189 11 Y C -0.173 175.688 175.900 -0.064 0.000 1.520 11 Y CA 0.219 58.294 58.100 -0.043 0.000 1.121 11 Y CB -2.893 35.545 38.460 -0.036 0.000 1.411 11 Y HN 0.356 nan 8.280 nan 0.000 0.459 12 E N 2.428 122.588 120.200 -0.066 0.000 2.035 12 E HA 0.365 4.751 4.350 0.061 0.000 0.271 12 E C -0.235 176.319 176.600 -0.076 0.000 0.953 12 E CA -0.758 55.589 56.400 -0.089 0.000 0.777 12 E CB 0.817 30.470 29.700 -0.078 0.000 1.104 12 E HN 0.588 nan 8.360 nan 0.000 0.408 13 R N 2.846 123.288 120.500 -0.097 0.000 2.391 13 R HA 0.140 4.516 4.340 0.061 0.000 0.310 13 R C 0.796 177.037 176.300 -0.098 0.000 1.174 13 R CA -0.135 55.916 56.100 -0.082 0.000 1.118 13 R CB 0.211 30.459 30.300 -0.086 0.000 1.134 13 R HN 0.537 nan 8.270 nan 0.000 0.524 14 E N 1.084 121.257 120.200 -0.046 0.000 2.204 14 E HA -0.207 4.179 4.350 0.061 0.000 0.195 14 E C 0.977 177.581 176.600 0.006 0.000 0.990 14 E CA 1.493 57.894 56.400 0.002 0.000 0.821 14 E CB 0.315 30.080 29.700 0.108 0.000 0.750 14 E HN 0.558 nan 8.360 nan 0.000 0.477 15 D N 0.528 120.920 120.400 -0.014 0.000 2.123 15 D HA -0.121 4.555 4.640 0.061 0.000 0.200 15 D C 2.034 178.288 176.300 -0.077 0.000 0.976 15 D CA 0.778 54.765 54.000 -0.023 0.000 0.831 15 D CB -0.519 40.269 40.800 -0.021 0.000 0.974 15 D HN 0.092 nan 8.370 nan 0.000 0.469 16 V N 1.018 120.869 119.914 -0.103 0.000 2.379 16 V HA -0.235 3.921 4.120 0.061 0.000 0.245 16 V C 2.709 178.655 176.094 -0.247 0.000 1.044 16 V CA 1.748 63.969 62.300 -0.133 0.000 1.036 16 V CB -0.809 30.947 31.823 -0.111 0.000 0.664 16 V HN 0.143 nan 8.190 nan 0.000 0.453 17 Q N 0.022 119.582 119.800 -0.401 0.000 2.135 17 Q HA -0.252 4.124 4.340 0.061 0.000 0.204 17 Q C 2.339 177.940 176.000 -0.666 0.000 0.981 17 Q CA 1.656 56.901 55.803 -0.929 0.000 0.856 17 Q CB -0.308 27.667 28.738 -1.271 0.000 0.902 17 Q HN 0.558 nan 8.270 nan 0.000 0.425 18 K N 1.255 121.479 120.400 -0.292 0.000 2.044 18 K HA -0.216 4.141 4.320 0.061 0.000 0.210 18 K C 1.868 178.370 176.600 -0.164 0.000 1.049 18 K CA 1.426 57.578 56.287 -0.226 0.000 0.927 18 K CB 0.097 32.449 32.500 -0.246 0.000 0.713 18 K HN 0.077 nan 8.250 nan 0.000 0.443 19 K N -0.421 119.904 120.400 -0.125 0.000 2.007 19 K HA -0.097 4.259 4.320 0.061 0.000 0.206 19 K C 2.309 178.921 176.600 0.020 0.000 1.047 19 K CA 1.951 58.206 56.287 -0.052 0.000 0.937 19 K CB -0.281 32.196 32.500 -0.038 0.000 0.718 19 K HN 0.409 nan 8.250 nan 0.000 0.438 20 T N -0.318 114.249 114.554 0.021 0.000 2.777 20 T HA -0.096 4.291 4.350 0.061 0.000 0.266 20 T C 1.857 176.791 174.700 0.390 0.000 1.040 20 T CA 0.849 63.050 62.100 0.167 0.000 1.141 20 T CB -0.374 68.585 68.868 0.151 0.000 0.868 20 T HN -0.068 nan 8.240 nan 0.000 0.444 21 F N 2.493 122.513 119.950 0.117 0.000 2.171 21 F HA 0.024 4.580 4.527 0.049 0.000 0.300 21 F C 2.840 178.729 175.800 0.148 0.000 1.090 21 F CA 0.517 58.615 58.000 0.164 0.000 1.293 21 F CB -1.818 37.264 39.000 0.135 0.000 1.013 21 F HN 0.228 nan 8.300 nan 0.000 0.486 22 T N 0.168 114.870 114.554 0.245 0.000 2.777 22 T HA -0.158 4.228 4.350 0.061 0.000 0.266 22 T C 2.011 176.756 174.700 0.075 0.000 1.040 22 T CA 1.239 63.409 62.100 0.116 0.000 1.141 22 T CB -0.156 68.731 68.868 0.030 0.000 0.868 22 T HN 0.222 nan 8.240 nan 0.000 0.444 23 K N -0.078 120.381 120.400 0.099 0.000 2.063 23 K HA -0.157 4.200 4.320 0.061 0.000 0.208 23 K C 2.059 178.688 176.600 0.049 0.000 1.048 23 K CA 1.468 57.787 56.287 0.053 0.000 0.928 23 K CB -0.278 32.268 32.500 0.077 0.000 0.713 23 K HN 0.400 nan 8.250 nan 0.000 0.442 24 W N 1.599 122.900 121.300 0.002 0.000 2.353 24 W HA -0.249 4.507 4.660 0.160 0.000 0.319 24 W C 1.917 178.352 176.519 -0.140 0.000 1.207 24 W CA 1.343 58.667 57.345 -0.036 0.000 1.291 24 W CB -0.446 29.020 29.460 0.010 0.000 1.159 24 W HN -0.261 nan 8.180 nan 0.000 0.478 25 V N 1.545 121.526 119.914 0.112 0.000 2.287 25 V HA -0.396 3.760 4.120 0.061 0.000 0.248 25 V C 2.192 177.967 176.094 -0.532 0.000 1.053 25 V CA 2.363 64.516 62.300 -0.245 0.000 1.027 25 V CB -1.149 30.619 31.823 -0.092 0.000 0.646 25 V HN 0.259 nan 8.190 nan 0.000 0.447 26 N N 0.320 118.805 118.700 -0.359 0.000 2.166 26 N HA -0.109 4.667 4.740 0.061 0.000 0.186 26 N C 1.855 177.090 175.510 -0.458 0.000 1.019 26 N CA 1.599 54.329 53.050 -0.532 0.000 0.856 26 N CB -0.531 37.501 38.487 -0.758 0.000 0.993 26 N HN 0.503 nan 8.380 nan 0.000 0.426 27 A N 1.127 123.711 122.820 -0.393 0.000 1.933 27 A HA -0.157 4.199 4.320 0.061 0.000 0.218 27 A C 2.065 179.369 177.584 -0.465 0.000 1.175 27 A CA 1.178 53.007 52.037 -0.347 0.000 0.628 27 A CB -0.255 18.546 19.000 -0.331 0.000 0.814 27 A HN 0.221 nan 8.150 nan 0.000 0.444 28 Q N -1.127 118.271 119.800 -0.669 0.000 2.123 28 Q HA -0.060 4.316 4.340 0.061 0.000 0.199 28 Q C 1.819 177.585 176.000 -0.389 0.000 0.966 28 Q CA 0.960 56.343 55.803 -0.701 0.000 0.845 28 Q CB -0.646 27.654 28.738 -0.731 0.000 0.907 28 Q HN 0.649 nan 8.270 nan 0.000 0.439 29 F N 1.639 121.487 119.950 -0.170 0.000 2.126 29 F HA -0.130 4.450 4.527 0.088 0.000 0.299 29 F C 2.584 178.386 175.800 0.002 0.000 1.096 29 F CA 0.734 58.748 58.000 0.025 0.000 1.255 29 F CB -0.962 38.080 39.000 0.069 0.000 0.997 29 F HN -0.029 nan 8.300 nan 0.000 0.479 30 S N -0.095 115.705 115.700 0.167 0.000 2.353 30 S HA -0.227 4.280 4.470 0.061 0.000 0.222 30 S C 2.023 176.556 174.600 -0.113 0.000 1.035 30 S CA 1.444 59.696 58.200 0.085 0.000 1.025 30 S CB -0.290 62.948 63.200 0.063 0.000 0.902 30 S HN 0.331 nan 8.310 nan 0.000 0.440 31 K N -0.182 120.005 120.400 -0.356 0.000 2.211 31 K HA -0.093 4.263 4.320 0.061 0.000 0.204 31 K C 0.739 177.033 176.600 -0.509 0.000 1.047 31 K CA 1.157 57.119 56.287 -0.542 0.000 0.935 31 K CB -0.202 31.755 32.500 -0.905 0.000 0.728 31 K HN 0.363 nan 8.250 nan 0.000 0.452 32 F N 0.058 120.016 119.950 0.014 0.000 2.639 32 F HA 0.272 4.833 4.527 0.057 0.000 0.302 32 F C 0.858 176.674 175.800 0.028 0.000 1.097 32 F CA -0.617 57.395 58.000 0.021 0.000 1.294 32 F CB 0.206 39.227 39.000 0.036 0.000 1.027 32 F HN -0.026 nan 8.300 nan 0.000 0.550 33 G N 2.112 110.981 108.800 0.115 0.000 2.325 33 G HA2 -0.300 3.696 3.960 0.061 0.000 0.274 33 G HA3 -0.300 3.696 3.960 0.061 0.000 0.274 33 G C -0.092 174.857 174.900 0.081 0.000 0.921 33 G CA 0.145 45.286 45.100 0.070 0.000 1.340 33 G HN 0.398 nan 8.290 nan 0.000 0.447 34 K N -0.207 120.258 120.400 0.108 0.000 2.443 34 K HA 0.471 4.827 4.320 0.061 0.000 0.251 34 K C 0.455 177.032 176.600 -0.038 0.000 0.972 34 K CA -0.881 55.409 56.287 0.005 0.000 0.833 34 K CB 1.727 34.227 32.500 0.001 0.000 1.317 34 K HN 0.382 nan 8.250 nan 0.000 0.441 35 Q N 1.396 121.096 119.800 -0.167 0.000 2.428 35 Q HA -0.039 4.337 4.340 0.061 0.000 0.276 35 Q C -0.660 175.358 176.000 0.029 0.000 1.059 35 Q CA 0.300 56.039 55.803 -0.106 0.000 0.923 35 Q CB 0.430 29.080 28.738 -0.146 0.000 1.283 35 Q HN 0.414 nan 8.270 nan 0.000 0.447 36 H N 1.537 120.593 119.070 -0.023 0.000 2.546 36 H HA 0.339 4.939 4.556 0.073 0.000 0.365 36 H C -0.136 175.244 175.328 0.087 0.000 1.220 36 H CA -0.485 55.626 56.048 0.105 0.000 1.386 36 H CB 0.552 30.362 29.762 0.079 0.000 1.510 36 H HN 0.575 nan 8.280 nan 0.000 0.591 37 I N -1.324 119.396 120.570 0.251 0.000 2.822 37 I HA 0.387 4.594 4.170 0.061 0.000 0.312 37 I C 0.386 176.576 176.117 0.120 0.000 1.011 37 I CA -0.717 60.683 61.300 0.167 0.000 1.105 37 I CB 1.788 39.912 38.000 0.207 0.000 1.291 37 I HN 0.353 nan 8.210 nan 0.000 0.474 38 E N 1.413 121.662 120.200 0.082 0.000 2.354 38 E HA 0.097 4.483 4.350 0.061 0.000 0.203 38 E C -0.289 176.322 176.600 0.019 0.000 0.841 38 E CA 0.426 56.858 56.400 0.053 0.000 1.046 38 E CB 0.049 29.777 29.700 0.047 0.000 1.040 38 E HN 0.669 nan 8.360 nan 0.000 0.504 39 N N 1.319 120.031 118.700 0.020 0.000 2.446 39 N HA 0.094 4.870 4.740 0.061 0.000 0.265 39 N C 0.292 175.792 175.510 -0.016 0.000 0.975 39 N CA -0.176 52.862 53.050 -0.020 0.000 0.928 39 N CB 1.493 39.983 38.487 0.005 0.000 1.160 39 N HN -0.052 nan 8.380 nan 0.000 0.495 40 L N 3.642 124.790 121.223 -0.126 0.000 2.275 40 L HA 0.150 4.527 4.340 0.061 0.000 0.215 40 L C 0.775 177.689 176.870 0.073 0.000 1.119 40 L CA 1.543 56.334 54.840 -0.081 0.000 0.790 40 L CB -0.323 41.612 42.059 -0.207 0.000 0.919 40 L HN 0.498 nan 8.230 nan 0.000 0.443 41 F N -1.606 118.403 119.950 0.099 0.000 2.789 41 F HA 0.124 4.686 4.527 0.059 0.000 0.300 41 F C 2.254 178.105 175.800 0.086 0.000 1.132 41 F CA 0.458 58.519 58.000 0.102 0.000 1.404 41 F CB -0.834 38.231 39.000 0.108 0.000 1.114 41 F HN 0.335 nan 8.300 nan 0.000 0.584 42 S N -2.730 113.103 115.700 0.221 0.000 2.653 42 S HA 0.066 4.572 4.470 0.061 0.000 0.259 42 S C 1.065 175.739 174.600 0.123 0.000 1.076 42 S CA -0.172 58.122 58.200 0.157 0.000 1.051 42 S CB -0.095 63.179 63.200 0.123 0.000 0.994 42 S HN 0.019 nan 8.310 nan 0.000 0.552 43 D N 2.048 122.517 120.400 0.115 0.000 2.378 43 D HA 0.150 4.826 4.640 0.061 0.000 0.222 43 D C 1.322 177.695 176.300 0.122 0.000 0.980 43 D CA 0.631 54.694 54.000 0.104 0.000 0.907 43 D CB -0.063 40.798 40.800 0.100 0.000 0.899 43 D HN 0.441 nan 8.370 nan 0.000 0.527 44 L N -0.284 121.024 121.223 0.142 0.000 2.616 44 L HA 0.134 4.511 4.340 0.061 0.000 0.229 44 L C 2.004 178.946 176.870 0.120 0.000 1.110 44 L CA 0.043 54.969 54.840 0.144 0.000 0.884 44 L CB 0.136 42.295 42.059 0.167 0.000 1.115 44 L HN -0.134 nan 8.230 nan 0.000 0.481 45 Q N 0.839 120.706 119.800 0.112 0.000 2.170 45 Q HA -0.232 4.144 4.340 0.061 0.000 0.203 45 Q C 1.403 177.450 176.000 0.078 0.000 0.976 45 Q CA 1.986 57.845 55.803 0.094 0.000 0.858 45 Q CB 0.094 28.887 28.738 0.090 0.000 0.907 45 Q HN 0.584 nan 8.270 nan 0.000 0.433 46 D N -2.379 118.065 120.400 0.074 0.000 2.349 46 D HA 0.046 4.723 4.640 0.061 0.000 0.215 46 D C 1.125 177.466 176.300 0.068 0.000 1.016 46 D CA 0.899 54.939 54.000 0.066 0.000 0.870 46 D CB 0.202 41.034 40.800 0.054 0.000 0.917 46 D HN 0.270 nan 8.370 nan 0.000 0.524 47 G N 0.710 109.553 108.800 0.072 0.000 2.217 47 G HA2 -0.404 3.592 3.960 0.061 0.000 0.246 47 G HA3 -0.404 3.592 3.960 0.061 0.000 0.246 47 G C 1.349 176.288 174.900 0.066 0.000 0.990 47 G CA 0.300 45.442 45.100 0.070 0.000 0.627 47 G HN 0.417 nan 8.290 nan 0.000 0.522 48 R N -0.054 120.479 120.500 0.056 0.000 2.073 48 R HA 0.040 4.416 4.340 0.061 0.000 0.234 48 R C 2.670 179.000 176.300 0.050 0.000 1.134 48 R CA 1.460 57.583 56.100 0.038 0.000 0.952 48 R CB -0.290 30.020 30.300 0.016 0.000 0.850 48 R HN 0.272 nan 8.270 nan 0.000 0.433 49 R N 1.063 121.609 120.500 0.077 0.000 2.096 49 R HA -0.051 4.326 4.340 0.061 0.000 0.235 49 R C 2.353 178.804 176.300 0.251 0.000 1.127 49 R CA 1.068 57.261 56.100 0.156 0.000 0.968 49 R CB -0.945 29.468 30.300 0.188 0.000 0.861 49 R HN 0.283 nan 8.270 nan 0.000 0.440 50 L N 0.642 121.965 121.223 0.168 0.000 2.012 50 L HA -0.184 4.193 4.340 0.061 0.000 0.210 50 L C 2.465 179.395 176.870 0.100 0.000 1.073 50 L CA 1.257 56.175 54.840 0.131 0.000 0.748 50 L CB -0.557 41.559 42.059 0.095 0.000 0.891 50 L HN 0.085 nan 8.230 nan 0.000 0.431 51 L N -0.657 120.612 121.223 0.076 0.000 2.013 51 L HA -0.291 4.085 4.340 0.061 0.000 0.212 51 L C 2.304 179.202 176.870 0.046 0.000 1.073 51 L CA 1.390 56.256 54.840 0.044 0.000 0.753 51 L CB -0.864 41.212 42.059 0.029 0.000 0.890 51 L HN 0.316 nan 8.230 nan 0.000 0.432 52 D N 0.097 120.546 120.400 0.083 0.000 2.149 52 D HA -0.194 4.482 4.640 0.061 0.000 0.198 52 D C 2.132 178.570 176.300 0.231 0.000 0.990 52 D CA 1.279 55.346 54.000 0.111 0.000 0.839 52 D CB -0.154 40.681 40.800 0.058 0.000 0.948 52 D HN 0.210 nan 8.370 nan 0.000 0.460 53 L N 0.592 122.015 121.223 0.332 0.000 2.093 53 L HA -0.077 4.300 4.340 0.061 0.000 0.208 53 L C 2.145 178.942 176.870 -0.123 0.000 1.085 53 L CA 1.231 56.137 54.840 0.110 0.000 0.755 53 L CB -0.455 41.556 42.059 -0.079 0.000 0.904 53 L HN -0.028 nan 8.230 nan 0.000 0.435 54 L N -0.667 120.493 121.223 -0.105 0.000 2.141 54 L HA -0.179 4.197 4.340 0.061 0.000 0.209 54 L C 2.496 179.250 176.870 -0.194 0.000 1.094 54 L CA 1.175 55.911 54.840 -0.173 0.000 0.763 54 L CB -0.441 41.577 42.059 -0.068 0.000 0.908 54 L HN 0.373 nan 8.230 nan 0.000 0.437 55 E N -0.149 119.951 120.200 -0.166 0.000 2.023 55 E HA -0.216 4.170 4.350 0.061 0.000 0.196 55 E C 2.168 178.512 176.600 -0.427 0.000 1.003 55 E CA 1.266 57.539 56.400 -0.211 0.000 0.809 55 E CB -0.421 29.192 29.700 -0.145 0.000 0.755 55 E HN 0.552 nan 8.360 nan 0.000 0.449 56 G N 1.023 109.354 108.800 -0.781 0.000 2.450 56 G HA2 -0.236 3.760 3.960 0.061 0.000 0.220 56 G HA3 -0.236 3.760 3.960 0.061 0.000 0.220 56 G C 1.571 175.800 174.900 -1.118 0.000 1.130 56 G CA 0.571 44.546 45.100 -1.875 0.000 0.760 56 G HN 0.053 nan 8.290 nan 0.000 0.557 57 L N 0.678 121.504 121.223 -0.662 0.000 2.005 57 L HA -0.047 4.329 4.340 0.061 0.000 0.207 57 L C 3.379 180.139 176.870 -0.183 0.000 1.072 57 L CA 1.872 56.411 54.840 -0.503 0.000 0.744 57 L CB -0.742 40.749 42.059 -0.945 0.000 0.895 57 L HN 0.436 nan 8.230 nan 0.000 0.433 58 T N -3.974 110.501 114.554 -0.131 0.000 2.937 58 T HA 0.135 4.521 4.350 0.061 0.000 0.260 58 T C 1.576 176.278 174.700 0.003 0.000 1.051 58 T CA 0.891 63.014 62.100 0.037 0.000 1.141 58 T CB 0.392 69.284 68.868 0.040 0.000 0.879 58 T HN 0.511 nan 8.240 nan 0.000 0.459 59 G N 0.743 109.496 108.800 -0.078 0.000 2.254 59 G HA2 -0.227 3.769 3.960 0.061 0.000 0.225 59 G HA3 -0.227 3.769 3.960 0.061 0.000 0.225 59 G C 0.097 174.968 174.900 -0.048 0.000 1.003 59 G CA 0.096 45.161 45.100 -0.059 0.000 0.622 59 G HN 0.704 nan 8.290 nan 0.000 0.507 60 Q N 0.725 120.503 119.800 -0.037 0.000 2.471 60 Q HA 0.546 4.922 4.340 0.061 0.000 0.223 60 Q C 0.395 176.373 176.000 -0.037 0.000 1.045 60 Q CA 0.708 56.496 55.803 -0.025 0.000 0.956 60 Q CB 0.362 29.094 28.738 -0.010 0.000 1.249 60 Q HN 0.629 nan 8.270 nan 0.000 0.549 61 K N 1.541 121.927 120.400 -0.023 0.000 2.235 61 K HA 0.501 4.857 4.320 0.061 0.000 0.266 61 K C -0.940 175.651 176.600 -0.015 0.000 0.980 61 K CA -0.425 55.848 56.287 -0.023 0.000 0.849 61 K CB 0.394 32.884 32.500 -0.017 0.000 1.098 61 K HN 0.532 nan 8.250 nan 0.000 0.445 62 L N 4.528 125.741 121.223 -0.016 0.000 2.356 62 L HA 0.303 4.679 4.340 0.061 0.000 0.264 62 L C -2.382 174.488 176.870 -0.000 0.000 1.029 62 L CA -2.037 52.800 54.840 -0.005 0.000 0.897 62 L CB 1.655 43.711 42.059 -0.006 0.000 1.256 62 L HN 0.505 nan 8.230 nan 0.000 0.444 63 P HA -0.005 nan 4.420 nan 0.000 0.264 63 P C -0.901 176.406 177.300 0.013 0.000 1.183 63 P CA 0.056 63.160 63.100 0.006 0.000 0.763 63 P CB 0.351 32.056 31.700 0.008 0.000 0.807 64 K N 2.118 122.525 120.400 0.012 0.000 2.207 64 K HA 0.434 4.791 4.320 0.061 0.000 0.255 64 K C -0.509 176.109 176.600 0.030 0.000 0.941 64 K CA -0.836 55.464 56.287 0.022 0.000 0.825 64 K CB 1.955 34.464 32.500 0.015 0.000 1.119 64 K HN 0.351 nan 8.250 nan 0.000 0.430 65 E N 2.486 122.720 120.200 0.056 0.000 2.373 65 E HA 0.014 4.400 4.350 0.061 0.000 0.263 65 E C 0.448 177.065 176.600 0.029 0.000 1.073 65 E CA -0.717 55.734 56.400 0.085 0.000 0.894 65 E CB 0.830 30.652 29.700 0.202 0.000 1.008 65 E HN 0.501 nan 8.360 nan 0.000 0.420 66 K N 1.623 121.999 120.400 -0.040 0.000 1.980 66 K HA -0.131 4.226 4.320 0.061 0.000 0.229 66 K C 0.976 177.438 176.600 -0.229 0.000 1.026 66 K CA 1.147 57.343 56.287 -0.153 0.000 1.055 66 K CB -1.580 30.780 32.500 -0.235 0.000 0.741 66 K HN 0.818 nan 8.250 nan 0.000 0.448 67 G N 0.735 109.163 108.800 -0.619 0.000 3.688 67 G HA2 -0.224 3.772 3.960 0.061 0.000 0.378 67 G HA3 -0.224 3.772 3.960 0.061 0.000 0.378 67 G C 0.573 175.385 174.900 -0.147 0.000 0.923 67 G CA 0.735 45.506 45.100 -0.548 0.000 1.281 67 G HN 0.584 nan 8.290 nan 0.000 0.567 68 S N 0.231 115.875 115.700 -0.094 0.000 2.559 68 S HA 0.313 4.820 4.470 0.061 0.000 0.226 68 S C 0.939 175.563 174.600 0.041 0.000 1.030 68 S CA 1.003 59.192 58.200 -0.019 0.000 0.956 68 S CB 0.625 63.809 63.200 -0.028 0.000 0.900 68 S HN 0.913 nan 8.310 nan 0.000 0.510 69 T N 2.714 117.330 114.554 0.104 0.000 2.882 69 T HA 0.365 4.752 4.350 0.061 0.000 0.287 69 T C 1.033 175.830 174.700 0.161 0.000 0.992 69 T CA -0.611 61.596 62.100 0.179 0.000 1.076 69 T CB 1.761 70.832 68.868 0.338 0.000 0.961 69 T HN 0.376 nan 8.240 nan 0.000 0.490 70 R N 2.138 122.695 120.500 0.095 0.000 2.112 70 R HA -0.140 4.236 4.340 0.061 0.000 0.242 70 R C 1.860 178.192 176.300 0.053 0.000 1.137 70 R CA 1.913 58.052 56.100 0.064 0.000 0.944 70 R CB -0.843 29.482 30.300 0.042 0.000 0.857 70 R HN 0.529 nan 8.270 nan 0.000 0.435 71 V N 1.454 121.378 119.914 0.017 0.000 2.233 71 V HA -0.351 3.806 4.120 0.061 0.000 0.252 71 V C 2.419 178.435 176.094 -0.130 0.000 1.063 71 V CA 2.393 64.638 62.300 -0.091 0.000 1.032 71 V CB -0.954 30.759 31.823 -0.184 0.000 0.645 71 V HN 0.535 nan 8.190 nan 0.000 0.446 72 H N -0.043 119.035 119.070 0.013 0.000 2.387 72 H HA -0.114 4.478 4.556 0.060 0.000 0.299 72 H C 2.392 177.730 175.328 0.017 0.000 1.099 72 H CA 1.630 57.686 56.048 0.013 0.000 1.315 72 H CB -0.428 29.341 29.762 0.012 0.000 1.380 72 H HN 0.510 nan 8.280 nan 0.000 0.513 73 A N 1.687 124.590 122.820 0.139 0.000 1.865 73 A HA -0.153 4.204 4.320 0.061 0.000 0.217 73 A C 2.695 180.315 177.584 0.061 0.000 1.191 73 A CA 1.345 53.436 52.037 0.089 0.000 0.623 73 A CB -1.004 18.041 19.000 0.076 0.000 0.826 73 A HN 0.275 nan 8.150 nan 0.000 0.444 74 L N -0.387 120.860 121.223 0.040 0.000 2.131 74 L HA -0.201 4.176 4.340 0.061 0.000 0.210 74 L C 2.295 179.174 176.870 0.015 0.000 1.092 74 L CA 1.117 55.970 54.840 0.022 0.000 0.759 74 L CB -0.690 41.372 42.059 0.005 0.000 0.903 74 L HN 0.407 nan 8.230 nan 0.000 0.435 75 N N 0.140 118.845 118.700 0.009 0.000 2.106 75 N HA -0.154 4.622 4.740 0.061 0.000 0.188 75 N C 1.620 177.145 175.510 0.026 0.000 1.029 75 N CA 1.077 54.131 53.050 0.007 0.000 0.848 75 N CB -0.547 37.937 38.487 -0.004 0.000 1.007 75 N HN 0.231 nan 8.380 nan 0.000 0.423 76 N N 0.610 119.337 118.700 0.044 0.000 2.132 76 N HA -0.109 4.668 4.740 0.061 0.000 0.191 76 N C 1.698 177.235 175.510 0.043 0.000 1.015 76 N CA 0.701 53.781 53.050 0.049 0.000 0.864 76 N CB -0.369 38.154 38.487 0.061 0.000 1.006 76 N HN 0.075 nan 8.380 nan 0.000 0.430 77 V N 1.051 120.991 119.914 0.042 0.000 2.535 77 V HA -0.043 4.114 4.120 0.061 0.000 0.246 77 V C 1.802 177.915 176.094 0.032 0.000 1.045 77 V CA 0.888 63.212 62.300 0.042 0.000 1.058 77 V CB -0.379 31.471 31.823 0.046 0.000 0.689 77 V HN 0.280 nan 8.190 nan 0.000 0.461 78 N N 1.140 119.854 118.700 0.024 0.000 2.149 78 N HA -0.209 4.568 4.740 0.061 0.000 0.188 78 N C 1.865 177.385 175.510 0.018 0.000 1.019 78 N CA 1.778 54.838 53.050 0.017 0.000 0.857 78 N CB -0.252 38.241 38.487 0.010 0.000 0.997 78 N HN 0.606 nan 8.380 nan 0.000 0.426 79 K N 1.029 121.442 120.400 0.020 0.000 2.097 79 K HA 0.077 4.433 4.320 0.061 0.000 0.205 79 K C 1.827 178.442 176.600 0.024 0.000 1.050 79 K CA 1.345 57.643 56.287 0.020 0.000 0.938 79 K CB -0.220 32.292 32.500 0.020 0.000 0.718 79 K HN 0.033 nan 8.250 nan 0.000 0.442 80 A N 0.988 123.825 122.820 0.030 0.000 1.968 80 A HA 0.032 4.388 4.320 0.061 0.000 0.217 80 A C 2.126 179.731 177.584 0.036 0.000 1.169 80 A CA 1.133 53.191 52.037 0.035 0.000 0.638 80 A CB -0.557 18.468 19.000 0.043 0.000 0.812 80 A HN 0.327 nan 8.150 nan 0.000 0.446 81 L N -1.223 120.018 121.223 0.030 0.000 2.093 81 L HA -0.138 4.238 4.340 0.061 0.000 0.208 81 L C 2.816 179.695 176.870 0.016 0.000 1.085 81 L CA 1.204 56.058 54.840 0.023 0.000 0.755 81 L CB -0.427 41.643 42.059 0.018 0.000 0.904 81 L HN 0.330 nan 8.230 nan 0.000 0.435 82 R N -0.532 119.976 120.500 0.015 0.000 2.081 82 R HA -0.121 4.255 4.340 0.061 0.000 0.235 82 R C 2.276 178.584 176.300 0.014 0.000 1.131 82 R CA 1.208 57.314 56.100 0.009 0.000 0.960 82 R CB -0.424 29.881 30.300 0.009 0.000 0.856 82 R HN 0.147 nan 8.270 nan 0.000 0.436 83 V N 1.486 121.415 119.914 0.025 0.000 2.287 83 V HA -0.263 3.893 4.120 0.061 0.000 0.248 83 V C 2.256 178.381 176.094 0.052 0.000 1.053 83 V CA 1.764 64.088 62.300 0.039 0.000 1.027 83 V CB -0.445 31.407 31.823 0.047 0.000 0.646 83 V HN 0.259 nan 8.190 nan 0.000 0.447 84 L N -0.594 120.661 121.223 0.052 0.000 2.017 84 L HA -0.249 4.128 4.340 0.061 0.000 0.208 84 L C 2.647 179.498 176.870 -0.031 0.000 1.073 84 L CA 1.971 56.840 54.840 0.048 0.000 0.745 84 L CB -0.701 41.396 42.059 0.063 0.000 0.894 84 L HN 0.328 nan 8.230 nan 0.000 0.432 85 Q N 0.093 119.877 119.800 -0.026 0.000 2.152 85 Q HA -0.232 4.144 4.340 0.061 0.000 0.206 85 Q C 1.935 177.904 176.000 -0.053 0.000 0.985 85 Q CA 1.689 57.466 55.803 -0.044 0.000 0.863 85 Q CB 0.037 28.761 28.738 -0.025 0.000 0.904 85 Q HN 0.533 nan 8.270 nan 0.000 0.422 86 N N 0.335 119.017 118.700 -0.030 0.000 2.309 86 N HA -0.097 4.679 4.740 0.061 0.000 0.182 86 N C 0.753 176.233 175.510 -0.051 0.000 1.018 86 N CA 0.867 53.901 53.050 -0.026 0.000 0.876 86 N CB -0.226 38.260 38.487 -0.002 0.000 0.972 86 N HN 0.348 nan 8.380 nan 0.000 0.434 87 N N 1.253 119.902 118.700 -0.085 0.000 2.383 87 N HA 0.040 4.816 4.740 0.061 0.000 0.192 87 N C -0.422 174.851 175.510 -0.395 0.000 1.141 87 N CA 0.027 52.966 53.050 -0.184 0.000 0.851 87 N CB 0.196 38.590 38.487 -0.156 0.000 0.976 87 N HN 0.143 nan 8.380 nan 0.000 0.465 88 N N 0.310 118.854 118.700 -0.261 0.000 2.818 88 N HA -0.135 4.641 4.740 0.061 0.000 0.250 88 N C -0.774 174.519 175.510 -0.361 0.000 1.108 88 N CA 0.282 53.184 53.050 -0.246 0.000 0.745 88 N CB -1.382 37.008 38.487 -0.161 0.000 1.104 88 N HN -0.026 nan 8.380 nan 0.000 0.557 89 V N 1.107 120.777 119.914 -0.406 0.000 2.583 89 V HA 0.078 4.234 4.120 0.061 0.000 0.287 89 V C 0.900 176.899 176.094 -0.159 0.000 1.051 89 V CA -0.501 61.590 62.300 -0.348 0.000 1.010 89 V CB 1.527 33.192 31.823 -0.263 0.000 0.988 89 V HN 0.135 nan 8.190 nan 0.000 0.478 90 D N 3.989 124.322 120.400 -0.111 0.000 2.487 90 D HA 0.059 4.735 4.640 0.061 0.000 0.243 90 D C 0.314 176.592 176.300 -0.037 0.000 1.154 90 D CA 0.595 54.559 54.000 -0.060 0.000 0.876 90 D CB 0.683 41.458 40.800 -0.042 0.000 1.161 90 D HN 0.465 nan 8.370 nan 0.000 0.478 91 L N 3.360 124.568 121.223 -0.025 0.000 3.298 91 L HA 0.181 4.558 4.340 0.061 0.000 0.296 91 L C 0.073 176.942 176.870 -0.001 0.000 1.237 91 L CA -0.458 54.377 54.840 -0.009 0.000 1.038 91 L CB 0.797 42.851 42.059 -0.010 0.000 1.423 91 L HN 0.160 nan 8.230 nan 0.000 0.605 92 V N 2.189 122.102 119.914 -0.002 0.000 2.617 92 V HA -0.056 4.100 4.120 0.061 0.000 0.304 92 V C 0.945 177.042 176.094 0.006 0.000 1.040 92 V CA 0.618 62.919 62.300 0.001 0.000 1.149 92 V CB 0.312 32.135 31.823 0.001 0.000 0.914 92 V HN 0.666 nan 8.190 nan 0.000 0.487 93 N N 2.146 120.848 118.700 0.003 0.000 2.800 93 N HA -0.194 4.583 4.740 0.061 0.000 0.250 93 N C -0.367 175.146 175.510 0.004 0.000 1.078 93 N CA 1.013 54.065 53.050 0.003 0.000 0.804 93 N CB -0.925 37.564 38.487 0.002 0.000 1.135 93 N HN 0.691 nan 8.380 nan 0.000 0.565 94 I N 0.687 121.261 120.570 0.008 0.000 2.371 94 I HA 0.416 4.623 4.170 0.061 0.000 0.282 94 I C 1.204 177.328 176.117 0.012 0.000 1.031 94 I CA -0.524 60.783 61.300 0.012 0.000 1.180 94 I CB 1.402 39.414 38.000 0.021 0.000 1.336 94 I HN 0.044 nan 8.210 nan 0.000 0.467 95 G N 2.547 111.353 108.800 0.010 0.000 2.521 95 G HA2 0.334 4.330 3.960 0.061 0.000 0.323 95 G HA3 0.334 4.330 3.960 0.061 0.000 0.323 95 G C 0.852 175.763 174.900 0.017 0.000 1.211 95 G CA -0.272 44.835 45.100 0.011 0.000 0.979 95 G HN 0.582 nan 8.290 nan 0.000 0.490 96 S N -1.146 114.565 115.700 0.018 0.000 2.423 96 S HA -0.178 4.328 4.470 0.061 0.000 0.231 96 S C 2.327 176.941 174.600 0.024 0.000 1.014 96 S CA 1.969 60.184 58.200 0.024 0.000 0.965 96 S CB -0.801 62.412 63.200 0.022 0.000 0.785 96 S HN 0.875 nan 8.310 nan 0.000 0.495 97 T N 0.605 115.169 114.554 0.017 0.000 2.746 97 T HA -0.148 4.238 4.350 0.061 0.000 0.267 97 T C 1.406 176.117 174.700 0.018 0.000 1.039 97 T CA 1.418 63.528 62.100 0.017 0.000 1.142 97 T CB -0.780 68.094 68.868 0.011 0.000 0.866 97 T HN 0.263 nan 8.240 nan 0.000 0.444 98 D N 1.403 121.811 120.400 0.014 0.000 2.149 98 D HA -0.055 4.622 4.640 0.061 0.000 0.198 98 D C 2.086 178.398 176.300 0.020 0.000 0.990 98 D CA 0.930 54.935 54.000 0.008 0.000 0.839 98 D CB -0.137 40.665 40.800 0.003 0.000 0.948 98 D HN 0.377 nan 8.370 nan 0.000 0.460 99 I N 0.380 120.971 120.570 0.034 0.000 2.400 99 I HA -0.109 4.098 4.170 0.061 0.000 0.248 99 I C 2.525 178.678 176.117 0.060 0.000 1.109 99 I CA 0.480 61.813 61.300 0.056 0.000 1.425 99 I CB -0.974 37.066 38.000 0.065 0.000 1.094 99 I HN -0.107 nan 8.210 nan 0.000 0.425 100 V N 1.302 121.246 119.914 0.050 0.000 2.358 100 V HA -0.201 3.956 4.120 0.061 0.000 0.246 100 V C 1.486 177.609 176.094 0.049 0.000 1.047 100 V CA 1.630 63.962 62.300 0.052 0.000 1.035 100 V CB -0.628 31.222 31.823 0.045 0.000 0.658 100 V HN 0.339 nan 8.190 nan 0.000 0.452 101 D N 0.556 120.979 120.400 0.038 0.000 2.338 101 D HA 0.163 4.839 4.640 0.061 0.000 0.239 101 D C 1.368 177.690 176.300 0.036 0.000 1.095 101 D CA 0.930 54.950 54.000 0.034 0.000 0.888 101 D CB -0.307 40.507 40.800 0.023 0.000 0.899 101 D HN 0.492 nan 8.370 nan 0.000 0.525 102 G N 2.417 111.245 108.800 0.047 0.000 2.381 102 G HA2 -0.290 3.706 3.960 0.061 0.000 0.281 102 G HA3 -0.290 3.706 3.960 0.061 0.000 0.281 102 G C -0.125 174.779 174.900 0.007 0.000 0.984 102 G CA -0.258 44.872 45.100 0.050 0.000 1.339 102 G HN 0.309 nan 8.290 nan 0.000 0.485 103 N N 1.267 119.952 118.700 -0.026 0.000 2.485 103 N HA 0.166 4.942 4.740 0.061 0.000 0.243 103 N C 1.627 177.008 175.510 -0.215 0.000 0.987 103 N CA -0.214 52.788 53.050 -0.079 0.000 0.940 103 N CB 0.375 38.820 38.487 -0.069 0.000 1.122 103 N HN 0.611 nan 8.380 nan 0.000 0.509 104 H N 3.596 122.437 119.070 -0.381 0.000 2.421 104 H HA -0.091 4.500 4.556 0.059 0.000 0.298 104 H C 1.356 176.440 175.328 -0.406 0.000 1.087 104 H CA 1.942 57.504 56.048 -0.809 0.000 1.330 104 H CB -0.096 28.750 29.762 -1.527 0.000 1.388 104 H HN 0.514 nan 8.280 nan 0.000 0.526 105 K N 2.419 121.981 120.400 -1.396 0.000 2.002 105 K HA 0.054 4.411 4.320 0.061 0.000 0.209 105 K C 2.778 179.212 176.600 -0.277 0.000 1.048 105 K CA 1.324 57.177 56.287 -0.722 0.000 0.930 105 K CB -1.069 31.143 32.500 -0.480 0.000 0.714 105 K HN 0.405 nan 8.250 nan 0.000 0.438 106 L N 1.106 122.210 121.223 -0.198 0.000 2.217 106 L HA -0.103 4.274 4.340 0.061 0.000 0.211 106 L C 2.732 179.606 176.870 0.007 0.000 1.107 106 L CA 1.496 56.300 54.840 -0.060 0.000 0.783 106 L CB -0.487 41.542 42.059 -0.050 0.000 0.919 106 L HN 0.410 nan 8.230 nan 0.000 0.442 107 T N 0.285 114.839 114.554 -0.000 0.000 2.812 107 T HA -0.092 4.295 4.350 0.061 0.000 0.264 107 T C 2.014 176.852 174.700 0.230 0.000 1.042 107 T CA 0.968 63.148 62.100 0.133 0.000 1.140 107 T CB -0.162 68.827 68.868 0.201 0.000 0.870 107 T HN 0.184 nan 8.240 nan 0.000 0.445 108 L N 0.820 122.194 121.223 0.252 0.000 2.083 108 L HA -0.035 4.342 4.340 0.061 0.000 0.209 108 L C 2.977 180.065 176.870 0.364 0.000 1.083 108 L CA 1.322 56.406 54.840 0.408 0.000 0.752 108 L CB -0.964 41.290 42.059 0.326 0.000 0.899 108 L HN 0.367 nan 8.230 nan 0.000 0.433 109 G N 0.131 109.054 108.800 0.206 0.000 2.418 109 G HA2 -0.275 3.722 3.960 0.061 0.000 0.217 109 G HA3 -0.275 3.722 3.960 0.061 0.000 0.217 109 G C 1.570 176.571 174.900 0.169 0.000 1.158 109 G CA 0.746 45.964 45.100 0.196 0.000 0.771 109 G HN 0.224 nan 8.290 nan 0.000 0.545 110 L N 0.863 122.160 121.223 0.123 0.000 1.994 110 L HA -0.019 4.358 4.340 0.061 0.000 0.208 110 L C 2.609 179.513 176.870 0.056 0.000 1.071 110 L CA 1.459 56.348 54.840 0.082 0.000 0.745 110 L CB -0.363 41.744 42.059 0.079 0.000 0.892 110 L HN 0.108 nan 8.230 nan 0.000 0.431 111 I N -1.026 119.595 120.570 0.085 0.000 2.208 111 I HA -0.354 3.852 4.170 0.061 0.000 0.245 111 I C 2.454 178.414 176.117 -0.262 0.000 1.097 111 I CA 1.685 62.962 61.300 -0.038 0.000 1.363 111 I CB -1.781 36.256 38.000 0.062 0.000 1.051 111 I HN 0.654 nan 8.210 nan 0.000 0.413 112 W N 2.531 123.596 121.300 -0.392 0.000 2.338 112 W HA -0.263 4.346 4.660 -0.084 0.000 0.304 112 W C 2.164 178.514 176.519 -0.283 0.000 1.212 112 W CA 1.293 58.352 57.345 -0.476 0.000 1.264 112 W CB -0.169 29.206 29.460 -0.140 0.000 1.142 112 W HN 0.229 nan 8.180 nan 0.000 0.512 113 N N 0.860 119.434 118.700 -0.211 0.000 2.166 113 N HA -0.179 4.598 4.740 0.061 0.000 0.186 113 N C 1.657 177.022 175.510 -0.241 0.000 1.019 113 N CA 1.891 54.782 53.050 -0.265 0.000 0.856 113 N CB -0.832 37.608 38.487 -0.078 0.000 0.993 113 N HN 0.296 nan 8.380 nan 0.000 0.426 114 I N 0.565 121.047 120.570 -0.147 0.000 2.315 114 I HA -0.173 4.033 4.170 0.061 0.000 0.248 114 I C 1.882 177.926 176.117 -0.121 0.000 1.117 114 I CA 0.771 62.122 61.300 0.085 0.000 1.404 114 I CB -0.154 37.887 38.000 0.068 0.000 1.071 114 I HN 0.038 nan 8.210 nan 0.000 0.419 115 I N 0.072 120.223 120.570 -0.700 0.000 2.179 115 I HA -0.295 3.911 4.170 0.061 0.000 0.242 115 I C 2.486 178.133 176.117 -0.784 0.000 1.088 115 I CA 1.112 61.757 61.300 -1.093 0.000 1.357 115 I CB -0.247 36.882 38.000 -1.452 0.000 1.051 115 I HN 0.193 nan 8.210 nan 0.000 0.409 116 L N 0.478 121.123 121.223 -0.963 0.000 2.012 116 L HA -0.279 4.097 4.340 0.061 0.000 0.210 116 L C 2.593 179.223 176.870 -0.401 0.000 1.073 116 L CA 2.050 56.441 54.840 -0.747 0.000 0.748 116 L CB -0.986 40.606 42.059 -0.778 0.000 0.891 116 L HN 0.263 nan 8.230 nan 0.000 0.431 117 H N -1.571 117.261 119.070 -0.396 0.000 2.253 117 H HA -0.247 4.343 4.556 0.057 0.000 0.296 117 H C 1.663 176.746 175.328 -0.408 0.000 1.074 117 H CA 2.421 58.206 56.048 -0.438 0.000 1.263 117 H CB -0.284 29.116 29.762 -0.604 0.000 1.363 117 H HN 0.360 nan 8.280 nan 0.000 0.489 118 W N 0.175 121.366 121.300 -0.182 0.000 3.256 118 W HA 0.081 4.760 4.660 0.032 0.000 0.269 118 W C 1.598 178.095 176.519 -0.036 0.000 1.310 118 W CA 0.838 58.130 57.345 -0.088 0.000 1.673 118 W CB 0.285 29.840 29.460 0.159 0.000 1.115 118 W HN 0.496 nan 8.180 nan 0.000 0.686 119 Q N -1.230 118.594 119.800 0.041 0.000 2.170 119 Q HA -0.069 4.307 4.340 0.061 0.000 0.165 119 Q C 1.895 177.856 176.000 -0.065 0.000 0.599 119 Q CA 0.420 56.257 55.803 0.057 0.000 0.844 119 Q CB -0.296 28.528 28.738 0.143 0.000 1.139 119 Q HN -0.190 nan 8.270 nan 0.000 0.388 120 V N 2.254 122.066 119.914 -0.171 0.000 2.380 120 V HA -0.235 3.921 4.120 0.061 0.000 0.251 120 V C 1.523 177.537 176.094 -0.132 0.000 1.063 120 V CA 2.221 64.433 62.300 -0.146 0.000 1.055 120 V CB -0.489 31.216 31.823 -0.196 0.000 0.657 120 V HN 0.282 nan 8.190 nan 0.000 0.455 121 K N 0.283 120.568 120.400 -0.191 0.000 2.476 121 K HA 0.075 4.432 4.320 0.061 0.000 0.196 121 K C 1.241 177.748 176.600 -0.154 0.000 1.025 121 K CA -0.040 56.140 56.287 -0.177 0.000 1.138 121 K CB -0.112 32.251 32.500 -0.229 0.000 0.860 121 K HN 0.392 nan 8.250 nan 0.000 0.515 122 N N 0.362 118.995 118.700 -0.112 0.000 2.416 122 N HA -0.062 4.714 4.740 0.061 0.000 0.177 122 N C 1.599 177.084 175.510 -0.040 0.000 1.036 122 N CA 0.419 53.426 53.050 -0.072 0.000 0.901 122 N CB 0.124 38.594 38.487 -0.029 0.000 0.976 122 N HN -0.076 nan 8.380 nan 0.000 0.444 123 V N 1.700 121.595 119.914 -0.032 0.000 2.231 123 V HA -0.283 3.873 4.120 0.061 0.000 0.248 123 V C 2.400 178.483 176.094 -0.018 0.000 1.054 123 V CA 1.981 64.273 62.300 -0.013 0.000 1.015 123 V CB -0.516 31.304 31.823 -0.005 0.000 0.638 123 V HN 0.315 nan 8.190 nan 0.000 0.444 124 M N -0.475 119.107 119.600 -0.031 0.000 2.213 124 M HA -0.167 4.349 4.480 0.061 0.000 0.263 124 M C 2.074 178.352 176.300 -0.037 0.000 1.062 124 M CA 1.866 57.148 55.300 -0.031 0.000 1.105 124 M CB -0.328 32.248 32.600 -0.040 0.000 1.385 124 M HN 0.133 nan 8.290 nan 0.000 0.417 125 K N -0.041 120.327 120.400 -0.052 0.000 2.103 125 K HA -0.060 4.296 4.320 0.061 0.000 0.204 125 K C 1.528 178.112 176.600 -0.028 0.000 1.052 125 K CA 1.349 57.606 56.287 -0.050 0.000 0.945 125 K CB -0.283 32.175 32.500 -0.069 0.000 0.722 125 K HN 0.419 nan 8.250 nan 0.000 0.443 126 N N 1.052 119.741 118.700 -0.019 0.000 2.244 126 N HA -0.086 4.691 4.740 0.061 0.000 0.183 126 N C 1.685 177.194 175.510 -0.001 0.000 1.016 126 N CA 0.770 53.817 53.050 -0.006 0.000 0.866 126 N CB -0.082 38.406 38.487 0.002 0.000 0.980 126 N HN 0.080 nan 8.380 nan 0.000 0.430 127 I N 1.052 121.621 120.570 -0.002 0.000 2.133 127 I HA -0.175 4.032 4.170 0.061 0.000 0.238 127 I C 2.138 178.256 176.117 0.001 0.000 1.074 127 I CA 1.106 62.408 61.300 0.004 0.000 1.342 127 I CB -1.058 36.945 38.000 0.006 0.000 1.053 127 I HN 0.163 nan 8.210 nan 0.000 0.404 128 M N 0.615 120.211 119.600 -0.006 0.000 2.106 128 M HA -0.202 4.314 4.480 0.061 0.000 0.259 128 M C 2.399 178.695 176.300 -0.007 0.000 1.068 128 M CA 2.076 57.371 55.300 -0.009 0.000 1.100 128 M CB -0.748 31.843 32.600 -0.016 0.000 1.351 128 M HN 0.276 nan 8.290 nan 0.000 0.404 129 A N 0.479 123.295 122.820 -0.007 0.000 2.019 129 A HA -0.007 4.349 4.320 0.061 0.000 0.219 129 A C 2.335 179.920 177.584 0.001 0.000 1.164 129 A CA 1.814 53.849 52.037 -0.003 0.000 0.644 129 A CB -1.201 17.797 19.000 -0.002 0.000 0.805 129 A HN 0.570 nan 8.150 nan 0.000 0.449 130 G N -0.357 108.446 108.800 0.004 0.000 2.395 130 G HA2 -0.075 3.922 3.960 0.061 0.000 0.214 130 G HA3 -0.075 3.922 3.960 0.061 0.000 0.214 130 G C 1.494 176.399 174.900 0.008 0.000 1.177 130 G CA 0.704 45.809 45.100 0.009 0.000 0.794 130 G HN 0.370 nan 8.290 nan 0.000 0.532 131 L N 0.568 121.794 121.223 0.006 0.000 2.034 131 L HA -0.285 4.092 4.340 0.061 0.000 0.217 131 L C 3.570 180.438 176.870 -0.004 0.000 1.077 131 L CA 2.311 57.152 54.840 0.001 0.000 0.769 131 L CB -0.881 41.177 42.059 -0.003 0.000 0.890 131 L HN 0.483 nan 8.230 nan 0.000 0.435 132 Q N -0.216 119.582 119.800 -0.004 0.000 2.364 132 Q HA -0.234 4.142 4.340 0.061 0.000 0.209 132 Q C 1.948 177.947 176.000 -0.002 0.000 0.977 132 Q CA 1.581 57.381 55.803 -0.005 0.000 0.885 132 Q CB -0.710 28.025 28.738 -0.005 0.000 0.941 132 Q HN 0.691 nan 8.270 nan 0.000 0.464 133 Q N -0.469 119.332 119.800 0.003 0.000 2.360 133 Q HA 0.069 4.445 4.340 0.061 0.000 0.202 133 Q C -0.316 175.688 176.000 0.007 0.000 0.915 133 Q CA 0.845 56.651 55.803 0.006 0.000 0.943 133 Q CB 0.315 29.059 28.738 0.010 0.000 1.064 133 Q HN 0.409 nan 8.270 nan 0.000 0.511 134 T N 2.372 116.927 114.554 0.003 0.000 2.863 134 T HA 0.374 4.761 4.350 0.061 0.000 0.285 134 T C -0.484 174.210 174.700 -0.010 0.000 1.009 134 T CA -0.751 61.351 62.100 0.003 0.000 0.989 134 T CB 1.159 70.032 68.868 0.010 0.000 1.004 134 T HN 0.498 nan 8.240 nan 0.000 0.455 135 N N 1.590 120.285 118.700 -0.009 0.000 2.530 135 N HA 0.314 5.090 4.740 0.061 0.000 0.283 135 N C 0.926 176.406 175.510 -0.049 0.000 1.238 135 N CA -0.530 52.502 53.050 -0.029 0.000 0.971 135 N CB 0.784 39.257 38.487 -0.024 0.000 1.195 135 N HN 0.348 nan 8.380 nan 0.000 0.583 136 S N -0.201 115.447 115.700 -0.087 0.000 2.383 136 S HA -0.127 4.379 4.470 0.061 0.000 0.227 136 S C 1.439 175.958 174.600 -0.136 0.000 1.026 136 S CA 0.882 58.994 58.200 -0.147 0.000 0.981 136 S CB -0.354 62.733 63.200 -0.189 0.000 0.818 136 S HN 0.716 nan 8.310 nan 0.000 0.472 137 E N 1.229 121.370 120.200 -0.099 0.000 2.033 137 E HA -0.204 4.183 4.350 0.061 0.000 0.199 137 E C 2.149 178.837 176.600 0.147 0.000 1.011 137 E CA 1.631 58.003 56.400 -0.046 0.000 0.815 137 E CB 0.031 29.730 29.700 -0.001 0.000 0.755 137 E HN 0.272 nan 8.360 nan 0.000 0.451 138 K N -0.174 120.292 120.400 0.109 0.000 2.097 138 K HA -0.112 4.244 4.320 0.061 0.000 0.206 138 K C 2.113 178.782 176.600 0.116 0.000 1.049 138 K CA 1.330 57.695 56.287 0.131 0.000 0.933 138 K CB -0.639 31.911 32.500 0.084 0.000 0.717 138 K HN 0.308 nan 8.250 nan 0.000 0.442 139 I N 0.250 120.846 120.570 0.042 0.000 2.252 139 I HA -0.186 4.020 4.170 0.061 0.000 0.245 139 I C 2.335 178.504 176.117 0.088 0.000 1.102 139 I CA 0.881 62.201 61.300 0.033 0.000 1.385 139 I CB -0.303 37.663 38.000 -0.056 0.000 1.064 139 I HN 0.069 nan 8.210 nan 0.000 0.414 140 L N 0.179 121.425 121.223 0.039 0.000 1.989 140 L HA -0.236 4.140 4.340 0.061 0.000 0.211 140 L C 2.309 179.501 176.870 0.537 0.000 1.071 140 L CA 1.753 56.718 54.840 0.208 0.000 0.749 140 L CB -0.700 41.395 42.059 0.061 0.000 0.890 140 L HN 0.156 nan 8.230 nan 0.000 0.431 141 L N -0.930 120.625 121.223 0.553 0.000 2.013 141 L HA -0.259 4.118 4.340 0.061 0.000 0.212 141 L C 2.626 179.644 176.870 0.246 0.000 1.073 141 L CA 2.333 57.372 54.840 0.331 0.000 0.753 141 L CB -0.990 41.191 42.059 0.203 0.000 0.890 141 L HN 0.445 nan 8.230 nan 0.000 0.432 142 S N -1.500 114.339 115.700 0.231 0.000 2.359 142 S HA -0.288 4.219 4.470 0.061 0.000 0.224 142 S C 1.648 176.418 174.600 0.284 0.000 1.035 142 S CA 1.452 59.770 58.200 0.197 0.000 1.018 142 S CB -1.294 62.010 63.200 0.173 0.000 0.876 142 S HN 0.716 nan 8.310 nan 0.000 0.448 143 W N 2.680 124.077 121.300 0.162 0.000 2.363 143 W HA -0.133 4.562 4.660 0.060 0.000 0.296 143 W C 1.917 178.562 176.519 0.210 0.000 1.212 143 W CA 1.055 58.527 57.345 0.211 0.000 1.260 143 W CB -0.483 29.166 29.460 0.315 0.000 1.131 143 W HN 0.031 nan 8.180 nan 0.000 0.530 144 V N 1.592 121.681 119.914 0.292 0.000 2.261 144 V HA -0.317 3.839 4.120 0.061 0.000 0.246 144 V C 2.515 178.549 176.094 -0.100 0.000 1.047 144 V CA 2.453 64.757 62.300 0.006 0.000 1.015 144 V CB -0.910 31.069 31.823 0.261 0.000 0.642 144 V HN 0.165 nan 8.190 nan 0.000 0.446 145 R N -0.366 120.120 120.500 -0.023 0.000 2.083 145 R HA -0.220 4.156 4.340 0.061 0.000 0.237 145 R C 2.424 178.692 176.300 -0.054 0.000 1.137 145 R CA 1.895 57.965 56.100 -0.050 0.000 0.951 145 R CB -0.391 29.902 30.300 -0.012 0.000 0.851 145 R HN 0.599 nan 8.270 nan 0.000 0.434 146 Q N -0.018 119.773 119.800 -0.014 0.000 2.046 146 Q HA -0.092 4.284 4.340 0.061 0.000 0.200 146 Q C 2.277 178.215 176.000 -0.103 0.000 0.975 146 Q CA 1.809 57.600 55.803 -0.020 0.000 0.836 146 Q CB -0.010 28.755 28.738 0.044 0.000 0.896 146 Q HN 0.215 nan 8.270 nan 0.000 0.428 147 S N 0.470 116.045 115.700 -0.208 0.000 2.387 147 S HA -0.154 4.353 4.470 0.061 0.000 0.230 147 S C 1.964 176.381 174.600 -0.306 0.000 1.035 147 S CA 1.745 59.749 58.200 -0.326 0.000 1.014 147 S CB -0.447 62.460 63.200 -0.488 0.000 0.836 147 S HN 0.644 nan 8.310 nan 0.000 0.466 148 T N 0.211 114.607 114.554 -0.264 0.000 3.145 148 T HA 0.120 4.506 4.350 0.061 0.000 0.255 148 T C 1.586 176.243 174.700 -0.070 0.000 1.039 148 T CA 0.224 62.171 62.100 -0.254 0.000 0.928 148 T CB -0.057 68.616 68.868 -0.325 0.000 1.029 148 T HN 0.407 nan 8.240 nan 0.000 0.554 149 R N 1.725 122.194 120.500 -0.051 0.000 2.139 149 R HA -0.000 4.376 4.340 0.061 0.000 0.243 149 R C 1.377 177.671 176.300 -0.009 0.000 1.145 149 R CA 1.409 57.493 56.100 -0.027 0.000 0.976 149 R CB -1.854 28.427 30.300 -0.032 0.000 0.866 149 R HN 0.576 nan 8.270 nan 0.000 0.449 150 N N -0.062 118.647 118.700 0.015 0.000 2.313 150 N HA 0.104 4.880 4.740 0.061 0.000 0.207 150 N C -1.065 174.301 175.510 -0.240 0.000 1.141 150 N CA 0.223 53.211 53.050 -0.105 0.000 0.830 150 N CB 0.145 38.516 38.487 -0.194 0.000 1.008 150 N HN 0.500 nan 8.380 nan 0.000 0.481 151 Y N 0.921 121.082 120.300 -0.232 0.000 2.712 151 Y HA 0.295 4.881 4.550 0.060 0.000 0.328 151 Y C -1.441 174.403 175.900 -0.092 0.000 0.995 151 Y CA -2.180 55.757 58.100 -0.272 0.000 1.283 151 Y CB 1.498 39.655 38.460 -0.505 0.000 1.092 151 Y HN -0.017 nan 8.280 nan 0.000 0.519 152 P HA -0.163 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 1.227 64.363 63.100 0.061 0.000 0.779 152 P CB 0.521 32.242 31.700 0.036 0.000 0.780 153 Q N -0.666 119.242 119.800 0.180 0.000 2.432 153 Q HA 0.093 4.470 4.340 0.061 0.000 0.205 153 Q C 0.665 176.737 176.000 0.121 0.000 0.945 153 Q CA 0.408 56.309 55.803 0.162 0.000 0.924 153 Q CB -0.361 28.515 28.738 0.230 0.000 1.016 153 Q HN 0.124 nan 8.270 nan 0.000 0.503 154 V N 2.049 122.029 119.914 0.110 0.000 2.435 154 V HA 0.312 4.468 4.120 0.061 0.000 0.290 154 V C -0.403 175.651 176.094 -0.068 0.000 1.030 154 V CA -0.806 61.494 62.300 -0.001 0.000 0.881 154 V CB 1.620 33.414 31.823 -0.048 0.000 0.983 154 V HN 0.302 nan 8.190 nan 0.000 0.445 155 N N 3.978 122.605 118.700 -0.122 0.000 2.640 155 N HA 0.285 5.061 4.740 0.061 0.000 0.262 155 N C -1.454 173.943 175.510 -0.187 0.000 1.174 155 N CA -0.324 52.653 53.050 -0.122 0.000 0.791 155 N CB 1.743 40.185 38.487 -0.075 0.000 1.279 155 N HN 0.409 nan 8.380 nan 0.000 0.535 156 V N 5.443 125.213 119.914 -0.242 0.000 2.427 156 V HA 0.177 4.333 4.120 0.061 0.000 0.268 156 V C 1.390 177.364 176.094 -0.199 0.000 1.046 156 V CA -0.072 62.037 62.300 -0.318 0.000 0.970 156 V CB 0.777 32.332 31.823 -0.447 0.000 1.001 156 V HN 0.660 nan 8.190 nan 0.000 0.476 157 I N 1.879 122.352 120.570 -0.162 0.000 4.338 157 I HA 0.466 4.672 4.170 0.061 0.000 0.329 157 I C 0.179 176.249 176.117 -0.077 0.000 1.378 157 I CA -0.277 60.967 61.300 -0.093 0.000 1.170 157 I CB 0.495 38.467 38.000 -0.047 0.000 1.206 157 I HN 0.686 nan 8.210 nan 0.000 0.432 158 N N -0.120 118.519 118.700 -0.101 0.000 3.277 158 N HA 0.367 5.143 4.740 0.061 0.000 0.278 158 N C -0.982 174.514 175.510 -0.023 0.000 1.544 158 N CA -0.763 52.274 53.050 -0.023 0.000 0.869 158 N CB 0.278 38.821 38.487 0.094 0.000 1.584 158 N HN -0.072 nan 8.380 nan 0.000 0.564 159 F N -0.613 119.528 119.950 0.319 0.000 2.684 159 F HA 0.353 4.916 4.527 0.060 0.000 0.298 159 F C 1.242 177.158 175.800 0.192 0.000 1.120 159 F CA 0.024 58.181 58.000 0.261 0.000 1.332 159 F CB -0.062 38.990 39.000 0.086 0.000 0.986 159 F HN 0.766 nan 8.300 nan 0.000 0.524 160 T N -4.821 109.970 114.554 0.396 0.000 1.944 160 T HA 0.041 4.427 4.350 0.061 0.000 0.177 160 T C 1.988 176.895 174.700 0.345 0.000 0.694 160 T CA 0.706 62.988 62.100 0.304 0.000 1.337 160 T CB -0.581 68.418 68.868 0.218 0.000 3.196 160 T HN 0.016 nan 8.240 nan 0.000 0.405 161 T N 0.829 115.513 114.554 0.217 0.000 2.946 161 T HA -0.073 4.313 4.350 0.061 0.000 0.271 161 T C 1.970 176.745 174.700 0.125 0.000 1.104 161 T CA 1.539 63.727 62.100 0.147 0.000 1.114 161 T CB -1.167 67.744 68.868 0.072 0.000 0.867 161 T HN 0.359 nan 8.240 nan 0.000 0.513 162 S N 0.123 115.888 115.700 0.109 0.000 2.595 162 S HA 0.060 4.566 4.470 0.061 0.000 0.235 162 S C 0.475 174.922 174.600 -0.254 0.000 0.974 162 S CA 0.373 58.486 58.200 -0.147 0.000 0.942 162 S CB -0.468 62.513 63.200 -0.366 0.000 0.766 162 S HN 0.821 nan 8.310 nan 0.000 0.536 163 W N 0.481 121.811 121.300 0.050 0.000 2.870 163 W HA 0.368 5.064 4.660 0.060 0.000 0.358 163 W C 2.021 178.579 176.519 0.066 0.000 1.043 163 W CA -0.503 56.888 57.345 0.077 0.000 1.692 163 W CB -0.517 29.020 29.460 0.128 0.000 1.100 163 W HN 0.052 nan 8.180 nan 0.000 0.557 164 S N 1.157 116.985 115.700 0.214 0.000 2.353 164 S HA -0.258 4.248 4.470 0.061 0.000 0.222 164 S C 1.434 176.085 174.600 0.086 0.000 1.035 164 S CA 2.178 60.462 58.200 0.139 0.000 1.025 164 S CB -0.727 62.525 63.200 0.086 0.000 0.902 164 S HN 0.494 nan 8.310 nan 0.000 0.440 165 D N 0.709 121.135 120.400 0.043 0.000 2.411 165 D HA 0.069 4.746 4.640 0.061 0.000 0.226 165 D C 1.295 177.603 176.300 0.013 0.000 0.988 165 D CA 1.023 55.030 54.000 0.011 0.000 0.938 165 D CB -0.930 39.864 40.800 -0.011 0.000 0.883 165 D HN 0.456 nan 8.370 nan 0.000 0.525 166 G N -0.187 108.646 108.800 0.055 0.000 2.284 166 G HA2 -0.404 3.592 3.960 0.061 0.000 0.261 166 G HA3 -0.404 3.592 3.960 0.061 0.000 0.261 166 G C 1.075 176.013 174.900 0.065 0.000 0.997 166 G CA 0.631 45.754 45.100 0.039 0.000 0.621 166 G HN 0.452 nan 8.290 nan 0.000 0.534 167 L N 0.305 121.563 121.223 0.059 0.000 2.005 167 L HA 0.143 4.519 4.340 0.061 0.000 0.207 167 L C 3.377 180.374 176.870 0.211 0.000 1.072 167 L CA 1.855 56.791 54.840 0.161 0.000 0.744 167 L CB -0.801 41.349 42.059 0.152 0.000 0.895 167 L HN 0.378 nan 8.230 nan 0.000 0.433 168 A N 0.096 122.903 122.820 -0.022 0.000 1.908 168 A HA -0.250 4.107 4.320 0.061 0.000 0.218 168 A C 2.227 179.804 177.584 -0.011 0.000 1.181 168 A CA 1.913 53.795 52.037 -0.257 0.000 0.627 168 A CB -0.800 17.681 19.000 -0.864 0.000 0.818 168 A HN 0.326 nan 8.150 nan 0.000 0.445 169 L N 0.558 121.952 121.223 0.285 0.000 2.017 169 L HA -0.174 4.202 4.340 0.061 0.000 0.208 169 L C 1.946 179.041 176.870 0.375 0.000 1.073 169 L CA 2.217 57.379 54.840 0.536 0.000 0.745 169 L CB -0.956 41.434 42.059 0.553 0.000 0.894 169 L HN 0.386 nan 8.230 nan 0.000 0.432 170 N N -0.147 118.767 118.700 0.357 0.000 2.106 170 N HA -0.120 4.657 4.740 0.061 0.000 0.188 170 N C 1.810 177.620 175.510 0.499 0.000 1.029 170 N CA 1.505 54.871 53.050 0.527 0.000 0.848 170 N CB -0.262 38.541 38.487 0.526 0.000 1.007 170 N HN 0.489 nan 8.380 nan 0.000 0.423 171 A N 1.674 124.639 122.820 0.241 0.000 1.892 171 A HA -0.169 4.187 4.320 0.061 0.000 0.218 171 A C 2.282 179.531 177.584 -0.557 0.000 1.188 171 A CA 1.267 52.916 52.037 -0.646 0.000 0.631 171 A CB -0.886 17.526 19.000 -0.980 0.000 0.822 171 A HN 0.277 nan 8.150 nan 0.000 0.447 172 L N -0.106 120.992 121.223 -0.209 0.000 2.042 172 L HA -0.134 4.242 4.340 0.061 0.000 0.210 172 L C 2.227 179.124 176.870 0.046 0.000 1.076 172 L CA 1.921 56.683 54.840 -0.129 0.000 0.749 172 L CB -0.357 41.724 42.059 0.037 0.000 0.893 172 L HN 0.462 nan 8.230 nan 0.000 0.432 173 I N -1.434 119.256 120.570 0.201 0.000 2.315 173 I HA -0.287 3.920 4.170 0.061 0.000 0.248 173 I C 2.532 178.767 176.117 0.196 0.000 1.117 173 I CA 1.297 62.765 61.300 0.279 0.000 1.404 173 I CB -0.716 37.527 38.000 0.404 0.000 1.071 173 I HN 0.419 nan 8.210 nan 0.000 0.419 174 H N 1.016 120.095 119.070 0.014 0.000 2.353 174 H HA -0.182 4.411 4.556 0.061 0.000 0.300 174 H C 2.547 177.774 175.328 -0.169 0.000 1.090 174 H CA 2.023 57.968 56.048 -0.172 0.000 1.327 174 H CB 0.251 29.905 29.762 -0.180 0.000 1.383 174 H HN 0.378 nan 8.280 nan 0.000 0.508 175 S N -0.113 115.405 115.700 -0.303 0.000 2.383 175 S HA -0.192 4.315 4.470 0.061 0.000 0.229 175 S C 1.833 176.133 174.600 -0.500 0.000 1.030 175 S CA 1.382 59.352 58.200 -0.383 0.000 1.002 175 S CB -0.520 62.345 63.200 -0.559 0.000 0.829 175 S HN 0.574 nan 8.310 nan 0.000 0.467 176 H N 0.685 119.684 119.070 -0.118 0.000 2.431 176 H HA 0.299 4.891 4.556 0.060 0.000 0.295 176 H C 0.415 175.703 175.328 -0.067 0.000 1.038 176 H CA 0.635 56.648 56.048 -0.058 0.000 1.360 176 H CB 0.207 29.977 29.762 0.013 0.000 1.433 176 H HN 0.239 nan 8.280 nan 0.000 0.536 177 R N 1.406 121.896 120.500 -0.017 0.000 2.564 177 R HA 0.178 4.554 4.340 0.061 0.000 0.282 177 R C -2.116 174.058 176.300 -0.210 0.000 1.573 177 R CA -1.762 54.313 56.100 -0.042 0.000 1.588 177 R CB 0.752 31.095 30.300 0.071 0.000 1.154 177 R HN 0.253 nan 8.270 nan 0.000 0.606 178 P HA -0.151 nan 4.420 nan 0.000 0.226 178 P C 0.605 177.750 177.300 -0.258 0.000 1.153 178 P CA 1.035 63.768 63.100 -0.612 0.000 0.777 178 P CB 0.304 31.713 31.700 -0.485 0.000 0.794 179 D N -0.092 120.239 120.400 -0.115 0.000 2.264 179 D HA -0.140 4.537 4.640 0.061 0.000 0.208 179 D C 1.867 178.204 176.300 0.061 0.000 0.966 179 D CA 0.742 54.736 54.000 -0.011 0.000 0.864 179 D CB -1.001 39.801 40.800 0.004 0.000 0.933 179 D HN 0.158 nan 8.370 nan 0.000 0.499 180 L N -1.138 120.140 121.223 0.091 0.000 2.313 180 L HA 0.171 4.548 4.340 0.061 0.000 0.214 180 L C 0.114 177.256 176.870 0.452 0.000 1.119 180 L CA 0.184 55.182 54.840 0.263 0.000 0.809 180 L CB -0.372 41.910 42.059 0.372 0.000 0.933 180 L HN 0.213 nan 8.230 nan 0.000 0.449 181 F N -3.691 116.433 119.950 0.291 0.000 3.194 181 F HA 0.386 4.949 4.527 0.061 0.000 0.327 181 F C -1.610 174.379 175.800 0.315 0.000 1.141 181 F CA -1.883 56.288 58.000 0.286 0.000 0.862 181 F CB 0.816 40.024 39.000 0.347 0.000 1.447 181 F HN -0.310 nan 8.300 nan 0.000 0.479 182 D N 1.584 122.244 120.400 0.434 0.000 2.349 182 D HA 0.140 4.816 4.640 0.061 0.000 0.232 182 D C 0.549 176.938 176.300 0.148 0.000 1.071 182 D CA -0.626 53.505 54.000 0.218 0.000 0.832 182 D CB 0.925 41.828 40.800 0.172 0.000 1.086 182 D HN 0.681 nan 8.370 nan 0.000 0.504 183 W N 4.854 125.953 121.300 -0.334 0.000 2.302 183 W HA -0.288 4.409 4.660 0.062 0.000 0.320 183 W C 0.870 177.342 176.519 -0.078 0.000 1.241 183 W CA 1.140 58.300 57.345 -0.308 0.000 1.264 183 W CB -0.031 29.242 29.460 -0.312 0.000 1.154 183 W HN 0.519 nan 8.180 nan 0.000 0.483 184 N N 0.498 119.114 118.700 -0.139 0.000 2.149 184 N HA -0.183 4.593 4.740 0.061 0.000 0.188 184 N C 1.732 177.087 175.510 -0.259 0.000 1.019 184 N CA 2.152 55.047 53.050 -0.259 0.000 0.857 184 N CB -0.932 37.501 38.487 -0.089 0.000 0.997 184 N HN 0.183 nan 8.380 nan 0.000 0.426 185 S N 0.017 115.624 115.700 -0.155 0.000 2.515 185 S HA 0.044 4.550 4.470 0.061 0.000 0.231 185 S C 1.992 176.439 174.600 -0.255 0.000 0.987 185 S CA 0.194 58.302 58.200 -0.152 0.000 0.936 185 S CB -0.179 62.982 63.200 -0.065 0.000 0.766 185 S HN 0.025 nan 8.310 nan 0.000 0.528 186 V N 1.247 120.941 119.914 -0.366 0.000 2.500 186 V HA -0.016 4.141 4.120 0.061 0.000 0.243 186 V C 2.466 178.261 176.094 -0.499 0.000 1.039 186 V CA 1.033 63.050 62.300 -0.473 0.000 1.053 186 V CB -0.216 31.325 31.823 -0.471 0.000 0.695 186 V HN 0.452 nan 8.190 nan 0.000 0.463 187 V N 1.053 120.560 119.914 -0.678 0.000 2.490 187 V HA -0.177 3.980 4.120 0.061 0.000 0.250 187 V C 2.327 178.235 176.094 -0.311 0.000 1.061 187 V CA 2.126 64.093 62.300 -0.554 0.000 1.064 187 V CB -0.880 30.581 31.823 -0.604 0.000 0.670 187 V HN 0.718 nan 8.190 nan 0.000 0.461 188 S N -0.647 114.897 115.700 -0.261 0.000 2.575 188 S HA 0.069 4.575 4.470 0.061 0.000 0.215 188 S C 1.098 175.608 174.600 -0.151 0.000 0.966 188 S CA -0.075 58.023 58.200 -0.171 0.000 0.911 188 S CB -0.192 62.929 63.200 -0.132 0.000 0.780 188 S HN 0.511 nan 8.310 nan 0.000 0.514 189 Q N 2.149 121.840 119.800 -0.182 0.000 2.534 189 Q HA 0.454 4.830 4.340 0.061 0.000 0.223 189 Q C 1.328 177.250 176.000 -0.129 0.000 1.239 189 Q CA 0.315 56.028 55.803 -0.150 0.000 0.936 189 Q CB 0.151 28.781 28.738 -0.180 0.000 1.457 189 Q HN 0.499 nan 8.270 nan 0.000 0.547 190 Q N 2.164 121.904 119.800 -0.099 0.000 2.242 190 Q HA -0.159 4.218 4.340 0.061 0.000 0.211 190 Q C 1.079 177.038 176.000 -0.068 0.000 0.992 190 Q CA 1.857 57.614 55.803 -0.078 0.000 0.889 190 Q CB -0.658 28.044 28.738 -0.060 0.000 0.913 190 Q HN 0.650 nan 8.270 nan 0.000 0.422 191 S N -0.513 115.147 115.700 -0.067 0.000 2.455 191 S HA 0.510 5.017 4.470 0.061 0.000 0.278 191 S C 1.342 175.905 174.600 -0.062 0.000 1.216 191 S CA 0.191 58.358 58.200 -0.054 0.000 1.055 191 S CB 0.818 63.989 63.200 -0.048 0.000 0.939 191 S HN 0.736 nan 8.310 nan 0.000 0.494 192 A N 5.058 127.850 122.820 -0.046 0.000 1.898 192 A HA -0.015 4.341 4.320 0.061 0.000 0.216 192 A C 2.289 179.848 177.584 -0.041 0.000 1.181 192 A CA 2.089 54.102 52.037 -0.041 0.000 0.620 192 A CB -1.485 17.504 19.000 -0.018 0.000 0.819 192 A HN 0.781 nan 8.150 nan 0.000 0.442 193 T N -0.720 113.819 114.554 -0.025 0.000 2.699 193 T HA -0.158 4.228 4.350 0.061 0.000 0.268 193 T C 2.467 177.143 174.700 -0.040 0.000 1.036 193 T CA 2.604 64.695 62.100 -0.016 0.000 1.147 193 T CB -0.372 68.499 68.868 0.004 0.000 0.862 193 T HN 0.775 nan 8.240 nan 0.000 0.446 194 Q N 1.140 120.911 119.800 -0.049 0.000 2.187 194 Q HA -0.004 4.373 4.340 0.061 0.000 0.199 194 Q C 2.200 178.150 176.000 -0.084 0.000 0.957 194 Q CA 1.030 56.800 55.803 -0.055 0.000 0.857 194 Q CB -0.563 28.144 28.738 -0.051 0.000 0.929 194 Q HN 0.598 nan 8.270 nan 0.000 0.453 195 R N 0.024 120.457 120.500 -0.112 0.000 2.096 195 R HA 0.018 4.394 4.340 0.061 0.000 0.235 195 R C 2.395 178.607 176.300 -0.147 0.000 1.127 195 R CA 1.378 57.396 56.100 -0.137 0.000 0.968 195 R CB -0.486 29.736 30.300 -0.131 0.000 0.861 195 R HN 0.476 nan 8.270 nan 0.000 0.440 196 L N 0.958 122.043 121.223 -0.229 0.000 2.005 196 L HA -0.162 4.214 4.340 0.061 0.000 0.207 196 L C 2.334 178.717 176.870 -0.812 0.000 1.072 196 L CA 1.504 56.005 54.840 -0.566 0.000 0.744 196 L CB -0.450 41.365 42.059 -0.406 0.000 0.895 196 L HN 0.212 nan 8.230 nan 0.000 0.433 197 E N -0.987 119.023 120.200 -0.317 0.000 2.110 197 E HA -0.274 4.112 4.350 0.061 0.000 0.193 197 E C 2.054 178.608 176.600 -0.078 0.000 0.988 197 E CA 1.104 57.446 56.400 -0.097 0.000 0.804 197 E CB -0.404 29.313 29.700 0.028 0.000 0.745 197 E HN 0.519 nan 8.360 nan 0.000 0.458 198 H N 1.433 120.392 119.070 -0.184 0.000 2.290 198 H HA -0.089 4.503 4.556 0.061 0.000 0.298 198 H C 2.046 177.264 175.328 -0.183 0.000 1.087 198 H CA 1.999 57.941 56.048 -0.176 0.000 1.291 198 H CB -0.101 29.523 29.762 -0.230 0.000 1.369 198 H HN 0.168 nan 8.280 nan 0.000 0.492 199 A N 0.773 123.505 122.820 -0.146 0.000 1.902 199 A HA -0.152 4.205 4.320 0.061 0.000 0.217 199 A C 2.351 179.953 177.584 0.031 0.000 1.181 199 A CA 1.576 53.553 52.037 -0.100 0.000 0.623 199 A CB -1.117 17.897 19.000 0.023 0.000 0.818 199 A HN 0.388 nan 8.150 nan 0.000 0.443 200 F N 0.916 120.903 119.950 0.062 0.000 2.161 200 F HA -0.169 4.395 4.527 0.060 0.000 0.300 200 F C 2.298 178.105 175.800 0.012 0.000 1.089 200 F CA 1.029 59.067 58.000 0.063 0.000 1.282 200 F CB -1.050 37.946 39.000 -0.008 0.000 1.010 200 F HN 0.226 nan 8.300 nan 0.000 0.485 201 N N 0.466 119.254 118.700 0.146 0.000 2.106 201 N HA -0.121 4.655 4.740 0.061 0.000 0.188 201 N C 2.055 177.627 175.510 0.103 0.000 1.029 201 N CA 1.102 54.241 53.050 0.149 0.000 0.848 201 N CB -0.596 38.002 38.487 0.184 0.000 1.007 201 N HN 0.202 nan 8.380 nan 0.000 0.423 202 I N 1.663 122.200 120.570 -0.055 0.000 2.163 202 I HA -0.259 3.947 4.170 0.061 0.000 0.243 202 I C 2.256 178.424 176.117 0.086 0.000 1.085 202 I CA 1.184 62.475 61.300 -0.015 0.000 1.347 202 I CB -0.327 37.593 38.000 -0.133 0.000 1.044 202 I HN 0.080 nan 8.210 nan 0.000 0.408 203 A N -0.063 122.828 122.820 0.118 0.000 1.933 203 A HA -0.238 4.118 4.320 0.061 0.000 0.218 203 A C 2.351 179.957 177.584 0.038 0.000 1.175 203 A CA 1.965 54.080 52.037 0.131 0.000 0.628 203 A CB -0.516 18.623 19.000 0.232 0.000 0.814 203 A HN 0.355 nan 8.150 nan 0.000 0.444 204 R N -1.363 119.101 120.500 -0.060 0.000 2.062 204 R HA -0.055 4.321 4.340 0.061 0.000 0.229 204 R C 1.641 177.703 176.300 -0.396 0.000 1.128 204 R CA 1.882 57.790 56.100 -0.319 0.000 0.960 204 R CB -0.757 29.181 30.300 -0.604 0.000 0.855 204 R HN 0.518 nan 8.270 nan 0.000 0.432 205 Y N 0.214 120.549 120.300 0.058 0.000 2.347 205 Y HA 0.130 4.717 4.550 0.061 0.000 0.294 205 Y C 2.210 178.140 175.900 0.050 0.000 1.117 205 Y CA 0.694 58.822 58.100 0.046 0.000 1.184 205 Y CB -0.048 38.433 38.460 0.034 0.000 1.047 205 Y HN 0.067 nan 8.280 nan 0.000 0.546 206 Q N -0.290 119.616 119.800 0.177 0.000 2.212 206 Q HA 0.107 4.484 4.340 0.061 0.000 0.199 206 Q C 1.820 177.881 176.000 0.101 0.000 0.950 206 Q CA 0.964 56.851 55.803 0.140 0.000 0.863 206 Q CB 0.149 28.977 28.738 0.150 0.000 0.944 206 Q HN 0.493 nan 8.270 nan 0.000 0.465 207 L N -1.127 120.144 121.223 0.079 0.000 2.638 207 L HA 0.288 4.665 4.340 0.061 0.000 0.232 207 L C 1.028 177.911 176.870 0.022 0.000 1.099 207 L CA 0.462 55.335 54.840 0.054 0.000 0.883 207 L CB 0.318 42.414 42.059 0.062 0.000 1.136 207 L HN 0.331 nan 8.230 nan 0.000 0.492 208 G N 0.809 109.611 108.800 0.004 0.000 2.157 208 G HA2 -0.224 3.772 3.960 0.061 0.000 0.248 208 G HA3 -0.224 3.772 3.960 0.061 0.000 0.248 208 G C 0.213 175.091 174.900 -0.037 0.000 0.979 208 G CA -0.388 44.703 45.100 -0.016 0.000 0.650 208 G HN 0.123 nan 8.290 nan 0.000 0.529 209 I N 1.490 122.039 120.570 -0.036 0.000 2.396 209 I HA 0.320 4.526 4.170 0.061 0.000 0.289 209 I C 0.788 176.897 176.117 -0.014 0.000 1.056 209 I CA -1.147 60.135 61.300 -0.029 0.000 1.365 209 I CB 0.898 38.874 38.000 -0.039 0.000 1.407 209 I HN 0.302 nan 8.210 nan 0.000 0.509 210 E N 6.895 127.089 120.200 -0.011 0.000 2.415 210 E HA -0.017 4.370 4.350 0.061 0.000 0.263 210 E C -0.304 176.316 176.600 0.034 0.000 0.995 210 E CA 0.066 56.456 56.400 -0.016 0.000 0.915 210 E CB 0.428 30.117 29.700 -0.017 0.000 0.951 210 E HN 0.279 nan 8.360 nan 0.000 0.449 211 K N 5.978 126.347 120.400 -0.050 0.000 2.054 211 K HA 0.056 4.412 4.320 0.061 0.000 0.242 211 K C 0.618 177.079 176.600 -0.231 0.000 1.157 211 K CA -0.014 56.170 56.287 -0.172 0.000 1.079 211 K CB 0.010 32.394 32.500 -0.193 0.000 1.331 211 K HN 0.634 nan 8.250 nan 0.000 0.317 212 L N 1.500 122.598 121.223 -0.209 0.000 2.141 212 L HA -0.066 4.311 4.340 0.061 0.000 0.209 212 L C 0.864 177.534 176.870 -0.334 0.000 1.094 212 L CA 0.955 55.677 54.840 -0.196 0.000 0.763 212 L CB -0.273 41.743 42.059 -0.072 0.000 0.908 212 L HN 0.443 nan 8.230 nan 0.000 0.437 213 L N -0.449 120.389 121.223 -0.642 0.000 2.334 213 L HA 0.381 4.757 4.340 0.061 0.000 0.275 213 L C -0.777 175.713 176.870 -0.632 0.000 1.036 213 L CA -0.729 53.711 54.840 -0.666 0.000 0.807 213 L CB 1.416 42.914 42.059 -0.934 0.000 1.231 213 L HN -0.100 nan 8.230 nan 0.000 0.438 214 D N 1.608 121.847 120.400 -0.269 0.000 2.228 214 D HA 0.279 4.955 4.640 0.061 0.000 0.247 214 D C -1.741 174.629 176.300 0.117 0.000 0.995 214 D CA -1.685 52.280 54.000 -0.059 0.000 0.903 214 D CB 2.101 42.885 40.800 -0.027 0.000 1.205 214 D HN 0.168 nan 8.370 nan 0.000 0.459 215 P HA -0.161 nan 4.420 nan 0.000 0.216 215 P C 1.115 178.495 177.300 0.135 0.000 1.150 215 P CA 1.243 64.487 63.100 0.240 0.000 0.843 215 P CB 0.282 32.072 31.700 0.149 0.000 0.787 216 E N -0.485 119.766 120.200 0.086 0.000 2.338 216 E HA -0.168 4.218 4.350 0.061 0.000 0.197 216 E C 0.805 177.440 176.600 0.059 0.000 1.007 216 E CA 1.064 57.501 56.400 0.061 0.000 0.849 216 E CB -1.028 28.698 29.700 0.043 0.000 0.774 216 E HN 0.339 nan 8.360 nan 0.000 0.506 217 D N 0.949 121.379 120.400 0.050 0.000 2.317 217 D HA -0.025 4.651 4.640 0.061 0.000 0.211 217 D C 1.925 178.266 176.300 0.069 0.000 0.966 217 D CA 0.575 54.596 54.000 0.036 0.000 0.876 217 D CB 0.405 41.194 40.800 -0.018 0.000 0.927 217 D HN 0.167 nan 8.370 nan 0.000 0.519 218 V N 0.247 120.225 119.914 0.108 0.000 2.743 218 V HA -0.022 4.134 4.120 0.061 0.000 0.237 218 V C 0.774 176.948 176.094 0.133 0.000 1.113 218 V CA 0.217 62.608 62.300 0.152 0.000 1.141 218 V CB -0.031 31.931 31.823 0.233 0.000 0.873 218 V HN -0.055 nan 8.190 nan 0.000 0.486 219 D N 1.660 122.125 120.400 0.109 0.000 2.545 219 D HA 0.335 5.011 4.640 0.061 0.000 0.227 219 D C -0.137 176.192 176.300 0.049 0.000 1.150 219 D CA 0.682 54.725 54.000 0.072 0.000 1.046 219 D CB -0.257 40.577 40.800 0.058 0.000 1.098 219 D HN 0.389 nan 8.370 nan 0.000 0.502 220 T N -0.054 114.524 114.554 0.041 0.000 2.893 220 T HA 0.136 4.523 4.350 0.061 0.000 0.337 220 T C 1.179 175.866 174.700 -0.022 0.000 1.587 220 T CA -0.460 61.653 62.100 0.022 0.000 1.066 220 T CB 0.928 69.830 68.868 0.056 0.000 1.414 220 T HN 0.034 nan 8.240 nan 0.000 0.488 221 T N 1.940 116.432 114.554 -0.103 0.000 2.788 221 T HA 0.003 4.390 4.350 0.061 0.000 0.268 221 T C 0.098 174.556 174.700 -0.404 0.000 1.044 221 T CA 1.582 63.498 62.100 -0.306 0.000 1.139 221 T CB -0.307 68.239 68.868 -0.536 0.000 0.867 221 T HN 0.575 nan 8.240 nan 0.000 0.454 222 Y N 1.573 121.901 120.300 0.047 0.000 2.837 222 Y HA 0.404 4.990 4.550 0.060 0.000 0.356 222 Y C -2.624 173.309 175.900 0.054 0.000 1.035 222 Y CA -3.743 54.386 58.100 0.049 0.000 1.165 222 Y CB 0.229 38.712 38.460 0.037 0.000 1.147 222 Y HN 0.068 nan 8.280 nan 0.000 0.628 223 P HA 0.072 nan 4.420 nan 0.000 0.274 223 P C -0.411 176.971 177.300 0.138 0.000 1.231 223 P CA -0.375 62.811 63.100 0.142 0.000 0.790 223 P CB 1.014 32.805 31.700 0.152 0.000 0.951 224 D N 0.622 121.078 120.400 0.094 0.000 2.316 224 D HA 0.045 4.722 4.640 0.061 0.000 0.245 224 D C 1.206 177.541 176.300 0.060 0.000 1.171 224 D CA -0.193 53.846 54.000 0.066 0.000 0.856 224 D CB 0.634 41.451 40.800 0.029 0.000 1.090 224 D HN 0.200 nan 8.370 nan 0.000 0.476 225 K N 3.397 123.842 120.400 0.076 0.000 1.991 225 K HA -0.215 4.141 4.320 0.061 0.000 0.212 225 K C 1.384 177.991 176.600 0.012 0.000 1.049 225 K CA 1.256 57.595 56.287 0.088 0.000 0.932 225 K CB 0.133 32.700 32.500 0.113 0.000 0.717 225 K HN 0.297 nan 8.250 nan 0.000 0.441 226 K N 0.329 120.721 120.400 -0.014 0.000 2.032 226 K HA -0.116 4.241 4.320 0.061 0.000 0.209 226 K C 2.182 178.742 176.600 -0.067 0.000 1.048 226 K CA 2.096 58.350 56.287 -0.056 0.000 0.927 226 K CB -0.093 32.381 32.500 -0.043 0.000 0.712 226 K HN 0.157 nan 8.250 nan 0.000 0.441 227 S N 1.049 116.722 115.700 -0.045 0.000 2.368 227 S HA -0.107 4.399 4.470 0.061 0.000 0.225 227 S C 2.007 176.574 174.600 -0.055 0.000 1.030 227 S CA 1.107 59.275 58.200 -0.053 0.000 0.999 227 S CB -0.295 62.870 63.200 -0.058 0.000 0.844 227 S HN 0.189 nan 8.310 nan 0.000 0.459 228 I N 1.013 121.546 120.570 -0.061 0.000 2.202 228 I HA -0.155 4.051 4.170 0.061 0.000 0.242 228 I C 2.351 178.389 176.117 -0.131 0.000 1.091 228 I CA 0.704 61.944 61.300 -0.100 0.000 1.368 228 I CB -0.378 37.528 38.000 -0.157 0.000 1.058 228 I HN 0.202 nan 8.210 nan 0.000 0.410 229 L N 0.698 121.799 121.223 -0.203 0.000 1.997 229 L HA -0.294 4.082 4.340 0.061 0.000 0.216 229 L C 2.557 179.268 176.870 -0.266 0.000 1.074 229 L CA 2.140 56.727 54.840 -0.422 0.000 0.763 229 L CB -0.679 41.110 42.059 -0.449 0.000 0.890 229 L HN 0.295 nan 8.230 nan 0.000 0.434 230 M N -2.528 116.978 119.600 -0.158 0.000 2.080 230 M HA -0.297 4.220 4.480 0.061 0.000 0.260 230 M C 2.353 178.627 176.300 -0.043 0.000 1.068 230 M CA 2.187 57.428 55.300 -0.099 0.000 1.109 230 M CB -0.564 31.995 32.600 -0.067 0.000 1.342 230 M HN 0.335 nan 8.290 nan 0.000 0.405 231 Y N 1.353 121.570 120.300 -0.138 0.000 2.145 231 Y HA -0.227 4.359 4.550 0.061 0.000 0.286 231 Y C 2.055 177.922 175.900 -0.055 0.000 1.145 231 Y CA 1.805 59.843 58.100 -0.103 0.000 1.148 231 Y CB -0.320 38.068 38.460 -0.120 0.000 0.981 231 Y HN 0.258 nan 8.280 nan 0.000 0.507 232 I N -0.415 120.107 120.570 -0.080 0.000 2.454 232 I HA -0.254 3.952 4.170 0.061 0.000 0.254 232 I C 2.149 178.264 176.117 -0.003 0.000 1.156 232 I CA 1.601 62.885 61.300 -0.027 0.000 1.433 232 I CB -1.770 36.272 38.000 0.069 0.000 1.082 232 I HN 0.248 nan 8.210 nan 0.000 0.432 233 T N 0.538 115.029 114.554 -0.104 0.000 2.746 233 T HA -0.134 4.252 4.350 0.061 0.000 0.267 233 T C 2.188 176.839 174.700 -0.082 0.000 1.039 233 T CA 1.749 63.774 62.100 -0.125 0.000 1.142 233 T CB -0.184 68.583 68.868 -0.168 0.000 0.866 233 T HN 0.264 nan 8.240 nan 0.000 0.444 234 S N 1.356 116.974 115.700 -0.135 0.000 2.374 234 S HA -0.044 4.462 4.470 0.061 0.000 0.227 234 S C 2.017 176.539 174.600 -0.131 0.000 1.037 234 S CA 1.009 59.120 58.200 -0.150 0.000 1.024 234 S CB -0.520 62.529 63.200 -0.252 0.000 0.861 234 S HN 0.396 nan 8.310 nan 0.000 0.456 235 L N -0.232 120.915 121.223 -0.127 0.000 2.056 235 L HA -0.081 4.296 4.340 0.061 0.000 0.207 235 L C 2.242 179.142 176.870 0.050 0.000 1.078 235 L CA 1.366 56.217 54.840 0.019 0.000 0.749 235 L CB -0.658 41.507 42.059 0.177 0.000 0.901 235 L HN 0.280 nan 8.230 nan 0.000 0.433 236 F N 1.252 121.054 119.950 -0.247 0.000 2.126 236 F HA -0.248 4.315 4.527 0.060 0.000 0.299 236 F C 2.584 178.116 175.800 -0.447 0.000 1.096 236 F CA 1.582 59.129 58.000 -0.755 0.000 1.255 236 F CB -0.286 38.097 39.000 -1.028 0.000 0.997 236 F HN 0.059 nan 8.300 nan 0.000 0.479 237 Q N -0.373 119.362 119.800 -0.108 0.000 2.364 237 Q HA -0.105 4.271 4.340 0.061 0.000 0.209 237 Q C 1.709 177.593 176.000 -0.194 0.000 0.977 237 Q CA 1.591 57.313 55.803 -0.135 0.000 0.885 237 Q CB -0.117 28.592 28.738 -0.048 0.000 0.941 237 Q HN 0.551 nan 8.270 nan 0.000 0.464 238 V N -3.980 115.830 119.914 -0.174 0.000 3.330 238 V HA 0.339 4.495 4.120 0.061 0.000 0.309 238 V C 0.166 176.190 176.094 -0.117 0.000 1.481 238 V CA -0.256 61.970 62.300 -0.124 0.000 1.068 238 V CB 0.012 31.797 31.823 -0.063 0.000 0.935 238 V HN 0.001 nan 8.190 nan 0.000 0.453 239 L N 1.089 122.207 121.223 -0.176 0.000 2.313 239 L HA 0.670 5.047 4.340 0.061 0.000 0.268 239 L C -2.352 174.366 176.870 -0.253 0.000 1.010 239 L CA -2.234 52.514 54.840 -0.155 0.000 0.814 239 L CB 1.984 43.980 42.059 -0.104 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 -1.341 175.926 177.300 -0.056 0.000 1.209 240 P CA -0.108 62.952 63.100 -0.066 0.000 0.776 240 P CB 0.259 32.031 31.700 0.119 0.000 0.876 241 Q N -0.164 119.555 119.800 -0.135 0.000 2.462 241 Q HA 0.326 4.702 4.340 0.061 0.000 0.395 241 Q C 0.236 176.317 176.000 0.135 0.000 0.911 241 Q CA -0.451 55.227 55.803 -0.209 0.000 1.112 241 Q CB 0.160 28.448 28.738 -0.750 0.000 1.350 241 Q HN 0.519 nan 8.270 nan 0.000 0.407 242 Q N 0.918 120.905 119.800 0.312 0.000 2.296 242 Q HA 0.482 4.858 4.340 0.061 0.000 0.263 242 Q C 0.030 176.241 176.000 0.351 0.000 1.026 242 Q CA -0.257 55.702 55.803 0.260 0.000 0.912 242 Q CB 0.544 29.405 28.738 0.204 0.000 1.198 242 Q HN 0.467 nan 8.270 nan 0.000 0.407 243 V N -1.365 118.707 119.914 0.262 0.000 3.158 243 V HA 0.947 5.103 4.120 0.061 0.000 0.315 243 V C 0.026 176.216 176.094 0.160 0.000 1.148 243 V CA -0.718 61.734 62.300 0.254 0.000 1.042 243 V CB 2.178 34.144 31.823 0.238 0.000 1.101 243 V HN 0.720 nan 8.190 nan 0.000 0.448 244 S N 0.449 116.231 115.700 0.136 0.000 2.501 244 S HA 0.851 5.357 4.470 0.061 0.000 0.301 244 S C -0.711 173.936 174.600 0.079 0.000 1.096 244 S CA -0.603 57.653 58.200 0.094 0.000 1.063 244 S CB 0.565 63.815 63.200 0.083 0.000 1.042 244 S HN 0.661 nan 8.310 nan 0.000 0.494 245 I N 2.347 122.953 120.570 0.060 0.000 2.865 245 I HA 0.463 4.670 4.170 0.061 0.000 0.302 245 I C -0.233 175.907 176.117 0.038 0.000 1.140 245 I CA -0.670 60.658 61.300 0.047 0.000 1.021 245 I CB 1.934 39.959 38.000 0.041 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 4.386 4.350 0.061 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