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 3p76_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGFKGQRIKT VEHILSVLHL LEITNVTIEV IGNEIPILDG DATA SEQUENCE SGWEFYEAIR KNILNQNREI DYFVVEEPII VEDEGRLIKA EPSDTLEVTY DATA SEQUENCE EGEFKNFLGR QKFTFVEGNE EEIVLARTFA FDWEIEHIKK VGLGKGGSLK DATA SEQUENCE NTLVLGKDKV YNPEGLRYEN EPVRHKVFDL IGDLYLLGSP VKGKFYSFRG DATA SEQUENCE GHSLNVKLVK ELAKKQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.958 174.900 0.097 0.000 0.946 2 G CA 0.000 45.207 45.100 0.178 0.000 0.502 3 L N 0.862 122.122 121.223 0.062 0.000 2.436 3 L HA 0.330 4.669 4.340 -0.003 0.000 0.265 3 L C 0.945 177.818 176.870 0.006 0.000 1.168 3 L CA -0.483 54.373 54.840 0.026 0.000 0.815 3 L CB 0.726 42.801 42.059 0.026 0.000 1.109 3 L HN 0.507 nan 8.230 nan 0.000 0.462 4 E N 2.060 122.251 120.200 -0.015 0.000 2.415 4 E HA 0.124 4.472 4.350 -0.003 0.000 0.262 4 E C -0.806 175.794 176.600 0.000 0.000 1.038 4 E CA 0.314 56.702 56.400 -0.020 0.000 0.921 4 E CB 0.736 30.419 29.700 -0.027 0.000 0.950 4 E HN 0.381 nan 8.360 nan 0.000 0.438 5 K N 0.955 121.360 120.400 0.008 0.000 2.469 5 K HA 0.391 4.709 4.320 -0.003 0.000 0.254 5 K C -0.429 176.178 176.600 0.011 0.000 0.939 5 K CA -0.544 55.752 56.287 0.014 0.000 0.812 5 K CB 2.379 34.896 32.500 0.027 0.000 1.301 5 K HN 0.341 nan 8.250 nan 0.000 0.433 6 T N -0.344 114.213 114.554 0.006 0.000 2.676 6 T HA 0.583 4.932 4.350 -0.003 0.000 0.269 6 T C -1.137 173.566 174.700 0.005 0.000 0.952 6 T CA -0.681 61.420 62.100 0.002 0.000 1.040 6 T CB 1.190 70.055 68.868 -0.006 0.000 1.352 6 T HN 0.357 nan 8.240 nan 0.000 0.554 7 V N 1.309 121.225 119.914 0.004 0.000 2.617 7 V HA 0.604 4.722 4.120 -0.003 0.000 0.298 7 V C 1.062 177.153 176.094 -0.004 0.000 1.048 7 V CA -0.557 61.744 62.300 0.002 0.000 0.964 7 V CB 1.235 33.063 31.823 0.007 0.000 1.004 7 V HN 0.915 nan 8.190 nan 0.000 0.466 8 K N 1.598 121.993 120.400 -0.008 0.000 2.148 8 K HA 0.019 4.338 4.320 -0.003 0.000 0.204 8 K C 0.546 177.137 176.600 -0.015 0.000 1.050 8 K CA 1.801 58.082 56.287 -0.011 0.000 0.942 8 K CB 0.115 32.607 32.500 -0.013 0.000 0.724 8 K HN 0.995 nan 8.250 nan 0.000 0.446 9 E N -0.592 119.595 120.200 -0.022 0.000 2.454 9 E HA 0.276 4.625 4.350 -0.003 0.000 0.279 9 E C -1.408 175.160 176.600 -0.052 0.000 1.029 9 E CA -1.065 55.316 56.400 -0.032 0.000 0.831 9 E CB 0.952 30.630 29.700 -0.037 0.000 1.405 9 E HN -0.239 nan 8.360 nan 0.000 0.463 10 K N 1.086 121.438 120.400 -0.080 0.000 2.451 10 K HA 0.190 4.509 4.320 -0.003 0.000 0.280 10 K C -0.590 175.924 176.600 -0.142 0.000 1.020 10 K CA 0.289 56.486 56.287 -0.151 0.000 1.008 10 K CB 0.269 32.654 32.500 -0.193 0.000 0.917 10 K HN 0.294 nan 8.250 nan 0.000 0.478 11 L N 2.079 123.216 121.223 -0.143 0.000 2.341 11 L HA 0.336 4.675 4.340 -0.003 0.000 0.278 11 L C -0.298 176.420 176.870 -0.254 0.000 1.005 11 L CA -0.667 54.062 54.840 -0.185 0.000 0.818 11 L CB 2.023 44.050 42.059 -0.053 0.000 1.259 11 L HN 0.537 nan 8.230 nan 0.000 0.418 12 S N 2.073 117.512 115.700 -0.434 0.000 2.537 12 S HA 0.827 5.295 4.470 -0.003 0.000 0.301 12 S C -0.950 173.266 174.600 -0.641 0.000 1.092 12 S CA -0.438 57.563 58.200 -0.332 0.000 1.048 12 S CB 1.391 64.486 63.200 -0.174 0.000 1.053 12 S HN 0.294 nan 8.310 nan 0.000 0.501 13 F N 1.006 121.013 119.950 0.095 0.000 2.601 13 F HA 0.552 5.078 4.527 -0.002 0.000 0.309 13 F C -0.049 175.798 175.800 0.078 0.000 1.089 13 F CA -0.761 57.308 58.000 0.116 0.000 0.940 13 F CB 1.950 41.117 39.000 0.277 0.000 1.273 13 F HN 0.644 nan 8.300 nan 0.000 0.450 14 E N 0.734 121.049 120.200 0.191 0.000 2.407 14 E HA 0.843 5.191 4.350 -0.003 0.000 0.279 14 E C -0.858 175.614 176.600 -0.213 0.000 1.012 14 E CA -1.309 55.093 56.400 0.003 0.000 0.800 14 E CB 2.646 32.413 29.700 0.111 0.000 1.276 14 E HN 0.981 nan 8.360 nan 0.000 0.452 15 G N -0.035 108.345 108.800 -0.701 0.000 2.341 15 G HA2 0.337 4.295 3.960 -0.003 0.000 0.293 15 G HA3 0.337 4.295 3.960 -0.003 0.000 0.293 15 G C -0.687 173.808 174.900 -0.673 0.000 1.298 15 G CA -0.437 44.213 45.100 -0.751 0.000 0.868 15 G HN 1.131 nan 8.290 nan 0.000 0.540 16 V N -0.572 119.155 119.914 -0.311 0.000 2.811 16 V HA 0.745 4.863 4.120 -0.003 0.000 0.302 16 V C 0.944 176.975 176.094 -0.106 0.000 1.063 16 V CA 0.462 62.681 62.300 -0.136 0.000 1.088 16 V CB 1.112 32.921 31.823 -0.023 0.000 0.982 16 V HN 1.939 nan 8.190 nan 0.000 0.485 17 G N 2.499 111.256 108.800 -0.071 0.000 2.356 17 G HA2 0.473 4.432 3.960 -0.003 0.000 0.298 17 G HA3 0.473 4.432 3.960 -0.003 0.000 0.298 17 G C 0.410 175.261 174.900 -0.081 0.000 1.145 17 G CA -0.458 44.607 45.100 -0.058 0.000 0.850 17 G HN 1.030 nan 8.290 nan 0.000 0.487 18 I N 1.064 121.552 120.570 -0.136 0.000 2.286 18 I HA -0.181 3.988 4.170 -0.003 0.000 0.248 18 I C 2.084 178.026 176.117 -0.291 0.000 1.115 18 I CA 1.146 62.301 61.300 -0.242 0.000 1.392 18 I CB 0.205 38.005 38.000 -0.333 0.000 1.065 18 I HN 0.571 nan 8.210 nan 0.000 0.418 19 H N -0.702 118.332 119.070 -0.059 0.000 2.370 19 H HA -0.011 4.542 4.556 -0.003 0.000 0.304 19 H C 2.377 177.665 175.328 -0.067 0.000 1.055 19 H CA 1.969 57.976 56.048 -0.069 0.000 1.373 19 H CB -0.565 29.152 29.762 -0.075 0.000 1.423 19 H HN 0.404 nan 8.280 nan 0.000 0.533 20 T N -2.317 112.267 114.554 0.050 0.000 2.985 20 T HA 0.087 4.435 4.350 -0.003 0.000 0.266 20 T C 1.888 176.588 174.700 -0.000 0.000 1.076 20 T CA 1.196 63.302 62.100 0.010 0.000 1.135 20 T CB -0.299 68.567 68.868 -0.003 0.000 0.890 20 T HN 0.513 nan 8.240 nan 0.000 0.480 21 G N 1.279 110.074 108.800 -0.009 0.000 2.189 21 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.267 21 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.267 21 G C -0.178 174.733 174.900 0.018 0.000 0.975 21 G CA 0.395 45.491 45.100 -0.007 0.000 0.644 21 G HN 0.700 nan 8.290 nan 0.000 0.537 22 E N -1.034 119.180 120.200 0.022 0.000 2.318 22 E HA 0.536 4.884 4.350 -0.003 0.000 0.265 22 E C -0.446 176.203 176.600 0.082 0.000 1.069 22 E CA -0.996 55.438 56.400 0.056 0.000 0.893 22 E CB 1.043 30.767 29.700 0.041 0.000 1.076 22 E HN 0.268 nan 8.360 nan 0.000 0.414 23 Y N 1.725 122.030 120.300 0.008 0.000 2.359 23 Y HA 0.166 4.715 4.550 -0.002 0.000 0.334 23 Y C -0.166 175.751 175.900 0.028 0.000 1.058 23 Y CA 0.049 58.160 58.100 0.019 0.000 1.244 23 Y CB 0.625 39.095 38.460 0.016 0.000 1.187 23 Y HN 0.509 nan 8.280 nan 0.000 0.510 24 S N 4.813 120.439 115.700 -0.123 0.000 2.632 24 S HA 0.740 5.209 4.470 -0.003 0.000 0.289 24 S C -1.517 173.076 174.600 -0.012 0.000 1.115 24 S CA -1.231 56.973 58.200 0.006 0.000 0.889 24 S CB 2.339 65.541 63.200 0.003 0.000 1.116 24 S HN 0.612 nan 8.310 nan 0.000 0.486 25 K N 0.622 121.075 120.400 0.087 0.000 2.371 25 K HA 0.632 4.950 4.320 -0.003 0.000 0.251 25 K C -1.402 175.285 176.600 0.144 0.000 0.934 25 K CA -0.639 55.721 56.287 0.121 0.000 0.798 25 K CB 1.972 34.560 32.500 0.147 0.000 1.204 25 K HN 0.542 nan 8.250 nan 0.000 0.427 26 L N 3.422 124.760 121.223 0.192 0.000 2.342 26 L HA 0.620 4.958 4.340 -0.003 0.000 0.271 26 L C -0.627 176.349 176.870 0.178 0.000 1.008 26 L CA -1.034 53.939 54.840 0.221 0.000 0.818 26 L CB 1.528 43.778 42.059 0.317 0.000 1.296 26 L HN 0.492 nan 8.230 nan 0.000 0.427 27 I N 3.570 124.219 120.570 0.132 0.000 2.468 27 I HA 0.363 4.531 4.170 -0.003 0.000 0.284 27 I C -0.499 175.578 176.117 -0.067 0.000 1.038 27 I CA -0.273 61.010 61.300 -0.028 0.000 1.083 27 I CB 2.056 39.986 38.000 -0.117 0.000 1.223 27 I HN 0.405 nan 8.210 nan 0.000 0.443 28 I N 5.563 126.095 120.570 -0.063 0.000 2.312 28 I HA 0.251 4.419 4.170 -0.003 0.000 0.291 28 I C 0.039 176.074 176.117 -0.137 0.000 1.031 28 I CA -0.322 60.968 61.300 -0.017 0.000 1.293 28 I CB 0.219 38.265 38.000 0.077 0.000 1.403 28 I HN 0.471 nan 8.210 nan 0.000 0.484 29 H N 6.722 125.787 119.070 -0.009 0.000 2.463 29 H HA 0.342 4.897 4.556 -0.003 0.000 0.332 29 H C -2.307 173.001 175.328 -0.033 0.000 1.127 29 H CA -1.948 54.084 56.048 -0.026 0.000 1.238 29 H CB 1.695 31.429 29.762 -0.046 0.000 1.478 29 H HN 0.253 nan 8.280 nan 0.000 0.499 30 P HA 0.046 nan 4.420 nan 0.000 0.269 30 P C -0.174 177.136 177.300 0.017 0.000 1.215 30 P CA 0.150 63.268 63.100 0.030 0.000 0.780 30 P CB 1.032 32.741 31.700 0.016 0.000 0.898 31 E N 0.965 121.159 120.200 -0.011 0.000 2.383 31 E HA 0.189 4.537 4.350 -0.003 0.000 0.275 31 E C -0.358 176.219 176.600 -0.038 0.000 0.918 31 E CA -0.861 55.517 56.400 -0.037 0.000 0.764 31 E CB 2.066 31.731 29.700 -0.058 0.000 1.252 31 E HN 0.442 nan 8.360 nan 0.000 0.449 32 K N 0.692 121.064 120.400 -0.047 0.000 2.149 32 K HA 0.254 4.573 4.320 -0.003 0.000 0.245 32 K C -0.300 176.274 176.600 -0.044 0.000 1.024 32 K CA -0.419 55.844 56.287 -0.041 0.000 0.899 32 K CB 0.469 32.943 32.500 -0.043 0.000 1.038 32 K HN 0.165 nan 8.250 nan 0.000 0.496 33 E N -0.294 119.885 120.200 -0.035 0.000 2.442 33 E HA 0.101 4.449 4.350 -0.003 0.000 0.262 33 E C 0.868 177.442 176.600 -0.043 0.000 1.004 33 E CA 1.646 58.026 56.400 -0.035 0.000 0.928 33 E CB 0.170 29.854 29.700 -0.027 0.000 0.937 33 E HN 0.853 nan 8.360 nan 0.000 0.446 34 G N 2.140 110.914 108.800 -0.045 0.000 2.179 34 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.260 34 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.260 34 G C 1.213 176.073 174.900 -0.067 0.000 0.977 34 G CA 0.633 45.704 45.100 -0.049 0.000 0.641 34 G HN 0.550 nan 8.290 nan 0.000 0.533 35 T N 0.432 114.939 114.554 -0.078 0.000 2.777 35 T HA 0.369 4.718 4.350 -0.003 0.000 0.266 35 T C 1.984 176.613 174.700 -0.118 0.000 1.040 35 T CA 2.125 64.161 62.100 -0.107 0.000 1.141 35 T CB -0.461 68.339 68.868 -0.113 0.000 0.868 35 T HN 2.271 nan 8.240 nan 0.000 0.444 36 G N 1.104 109.840 108.800 -0.106 0.000 2.760 36 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.246 36 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.246 36 G C -0.810 173.985 174.900 -0.174 0.000 1.359 36 G CA -0.843 44.178 45.100 -0.132 0.000 0.861 36 G HN 0.313 nan 8.290 nan 0.000 0.541 37 I N 1.666 122.082 120.570 -0.257 0.000 2.342 37 I HA 0.576 4.745 4.170 -0.003 0.000 0.291 37 I C 0.978 176.902 176.117 -0.322 0.000 1.010 37 I CA -0.060 61.045 61.300 -0.325 0.000 1.308 37 I CB 0.943 38.655 38.000 -0.480 0.000 1.400 37 I HN 0.892 nan 8.210 nan 0.000 0.488 38 R N 4.542 124.851 120.500 -0.318 0.000 2.707 38 R HA 0.639 4.977 4.340 -0.003 0.000 0.272 38 R C -1.881 174.245 176.300 -0.290 0.000 1.011 38 R CA -0.720 55.242 56.100 -0.229 0.000 0.893 38 R CB 1.451 31.709 30.300 -0.070 0.000 1.233 38 R HN 0.128 nan 8.270 nan 0.000 0.464 39 F N 0.895 120.849 119.950 0.008 0.000 2.403 39 F HA 0.594 5.120 4.527 -0.002 0.000 0.326 39 F C -0.304 175.563 175.800 0.112 0.000 1.081 39 F CA -0.737 57.289 58.000 0.043 0.000 1.041 39 F CB 1.457 40.445 39.000 -0.021 0.000 1.234 39 F HN 0.445 nan 8.300 nan 0.000 0.503 40 F N 2.583 122.582 119.950 0.083 0.000 2.557 40 F HA 0.529 5.055 4.527 -0.003 0.000 0.316 40 F C -1.070 174.682 175.800 -0.081 0.000 1.141 40 F CA -0.729 57.180 58.000 -0.151 0.000 0.922 40 F CB 1.245 40.051 39.000 -0.322 0.000 1.194 40 F HN 0.393 nan 8.300 nan 0.000 0.443 41 K N 5.104 125.107 120.400 -0.662 0.000 2.553 41 K HA 0.297 4.615 4.320 -0.003 0.000 0.250 41 K C -0.738 175.484 176.600 -0.631 0.000 0.953 41 K CA -0.589 55.408 56.287 -0.484 0.000 0.800 41 K CB 1.073 33.447 32.500 -0.210 0.000 1.243 41 K HN 0.748 nan 8.250 nan 0.000 0.435 42 N N 2.699 121.093 118.700 -0.509 0.000 2.705 42 N HA -0.223 4.515 4.740 -0.003 0.000 0.255 42 N C 0.503 175.747 175.510 -0.443 0.000 1.008 42 N CA 1.686 54.517 53.050 -0.365 0.000 0.742 42 N CB -1.137 37.220 38.487 -0.216 0.000 0.906 42 N HN 1.114 nan 8.380 nan 0.000 0.541 43 G N -2.836 105.518 108.800 -0.743 0.000 2.184 43 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.264 43 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.264 43 G C 0.059 174.706 174.900 -0.422 0.000 0.975 43 G CA 0.485 45.318 45.100 -0.445 0.000 0.642 43 G HN 0.498 nan 8.290 nan 0.000 0.536 44 V N 0.624 120.167 119.914 -0.618 0.000 2.435 44 V HA 0.586 4.705 4.120 -0.003 0.000 0.290 44 V C -0.080 175.845 176.094 -0.282 0.000 1.030 44 V CA -1.093 61.044 62.300 -0.271 0.000 0.881 44 V CB 1.375 33.096 31.823 -0.170 0.000 0.983 44 V HN 0.223 nan 8.190 nan 0.000 0.445 45 Y N 4.718 125.101 120.300 0.138 0.000 2.327 45 Y HA 0.555 5.103 4.550 -0.003 0.000 0.336 45 Y C 0.280 176.193 175.900 0.021 0.000 1.035 45 Y CA -0.284 57.899 58.100 0.138 0.000 1.165 45 Y CB 1.152 39.678 38.460 0.110 0.000 1.181 45 Y HN 0.458 nan 8.280 nan 0.000 0.494 46 I N 6.751 127.375 120.570 0.090 0.000 2.405 46 I HA 0.311 4.480 4.170 -0.003 0.000 0.280 46 I C -2.525 173.450 176.117 -0.238 0.000 1.027 46 I CA -2.324 58.891 61.300 -0.143 0.000 1.161 46 I CB 1.094 39.099 38.000 0.009 0.000 1.300 46 I HN 0.355 nan 8.210 nan 0.000 0.463 47 P HA 0.048 nan 4.420 nan 0.000 0.269 47 P C -0.166 177.012 177.300 -0.203 0.000 1.209 47 P CA -0.333 62.503 63.100 -0.439 0.000 0.776 47 P CB 0.765 32.129 31.700 -0.560 0.000 0.876 48 A N 4.382 127.144 122.820 -0.097 0.000 3.063 48 A HA 0.200 4.518 4.320 -0.003 0.000 0.263 48 A C 0.288 177.847 177.584 -0.042 0.000 1.736 48 A CA 0.064 52.105 52.037 0.006 0.000 1.408 48 A CB -0.873 18.054 19.000 -0.122 0.000 1.108 48 A HN 0.425 nan 8.150 nan 0.000 0.621 49 R N -0.778 119.766 120.500 0.074 0.000 2.771 49 R HA 0.357 4.696 4.340 -0.003 0.000 0.274 49 R C 0.790 177.130 176.300 0.066 0.000 0.987 49 R CA -0.567 55.573 56.100 0.066 0.000 0.908 49 R CB 0.988 31.326 30.300 0.063 0.000 1.213 49 R HN 0.791 nan 8.270 nan 0.000 0.468 50 H N 0.101 119.189 119.070 0.029 0.000 2.426 50 H HA -0.102 4.452 4.556 -0.003 0.000 0.298 50 H C 0.712 175.997 175.328 -0.071 0.000 1.107 50 H CA 1.757 57.796 56.048 -0.016 0.000 1.298 50 H CB 0.105 29.841 29.762 -0.043 0.000 1.377 50 H HN 0.605 nan 8.280 nan 0.000 0.519 51 E N 0.126 119.940 120.200 -0.644 0.000 2.265 51 E HA -0.084 4.265 4.350 -0.003 0.000 0.196 51 E C 0.616 176.771 176.600 -0.742 0.000 0.996 51 E CA 1.113 57.108 56.400 -0.675 0.000 0.832 51 E CB -0.183 28.954 29.700 -0.938 0.000 0.756 51 E HN 0.678 nan 8.360 nan 0.000 0.491 52 F N -0.645 119.228 119.950 -0.128 0.000 2.695 52 F HA 0.148 4.673 4.527 -0.003 0.000 0.303 52 F C 0.378 176.160 175.800 -0.030 0.000 1.091 52 F CA -0.382 57.577 58.000 -0.069 0.000 1.300 52 F CB 0.457 39.402 39.000 -0.091 0.000 1.071 52 F HN -0.261 nan 8.300 nan 0.000 0.578 53 V N 2.052 121.999 119.914 0.055 0.000 2.529 53 V HA 0.010 4.128 4.120 -0.003 0.000 0.292 53 V C 1.066 177.179 176.094 0.032 0.000 1.028 53 V CA 0.273 62.598 62.300 0.041 0.000 1.074 53 V CB 1.097 32.940 31.823 0.034 0.000 0.958 53 V HN 0.246 nan 8.190 nan 0.000 0.481 54 V N 1.360 121.300 119.914 0.044 0.000 3.548 54 V HA 0.462 4.580 4.120 -0.003 0.000 0.279 54 V C 0.216 176.370 176.094 0.099 0.000 1.446 54 V CA 0.254 62.588 62.300 0.056 0.000 1.023 54 V CB -0.372 31.484 31.823 0.055 0.000 0.820 54 V HN 0.902 nan 8.190 nan 0.000 0.438 55 H N 0.144 119.189 119.070 -0.042 0.000 3.085 55 H HA 0.587 5.141 4.556 -0.003 0.000 0.356 55 H C 0.178 175.467 175.328 -0.065 0.000 1.178 55 H CA 0.644 56.659 56.048 -0.055 0.000 1.214 55 H CB 2.305 32.022 29.762 -0.075 0.000 1.881 55 H HN 0.120 nan 8.280 nan 0.000 0.538 56 T N -0.001 114.330 114.554 -0.373 0.000 3.087 56 T HA 0.251 4.599 4.350 -0.003 0.000 0.283 56 T C -0.031 174.543 174.700 -0.210 0.000 0.956 56 T CA -0.429 61.560 62.100 -0.186 0.000 0.894 56 T CB -0.330 68.486 68.868 -0.086 0.000 1.160 56 T HN 0.559 nan 8.240 nan 0.000 0.532 57 N N 2.924 121.339 118.700 -0.475 0.000 2.437 57 N HA 0.191 4.929 4.740 -0.003 0.000 0.243 57 N C -0.273 175.201 175.510 -0.059 0.000 1.041 57 N CA -0.483 52.387 53.050 -0.300 0.000 0.940 57 N CB 0.164 38.503 38.487 -0.246 0.000 1.133 57 N HN 0.324 nan 8.380 nan 0.000 0.506 58 H N -1.305 117.835 119.070 0.118 0.000 3.642 58 H HA -0.185 4.367 4.556 -0.007 0.000 0.185 58 H C -0.274 175.175 175.328 0.202 0.000 0.992 58 H CA 1.243 57.386 56.048 0.158 0.000 1.216 58 H CB -1.474 28.343 29.762 0.092 0.000 1.055 58 H HN 0.672 nan 8.280 nan 0.000 0.351 59 S N -1.093 114.663 115.700 0.093 0.000 2.597 59 S HA 0.461 4.930 4.470 -0.003 0.000 0.274 59 S C -0.573 173.812 174.600 -0.358 0.000 1.132 59 S CA -0.456 57.626 58.200 -0.197 0.000 0.835 59 S CB 2.830 66.028 63.200 -0.002 0.000 1.092 59 S HN 0.128 nan 8.310 nan 0.000 0.457 60 T N 2.687 116.937 114.554 -0.507 0.000 2.743 60 T HA 0.609 4.958 4.350 -0.003 0.000 0.292 60 T C -1.381 173.218 174.700 -0.169 0.000 0.972 60 T CA -0.411 61.516 62.100 -0.287 0.000 0.967 60 T CB 0.564 69.264 68.868 -0.279 0.000 0.926 60 T HN 0.570 nan 8.240 nan 0.000 0.459 61 D N 2.728 123.079 120.400 -0.081 0.000 2.350 61 D HA 0.557 5.195 4.640 -0.003 0.000 0.245 61 D C -0.245 176.015 176.300 -0.068 0.000 1.036 61 D CA -0.497 53.449 54.000 -0.090 0.000 0.848 61 D CB 1.870 42.636 40.800 -0.056 0.000 1.307 61 D HN 0.313 nan 8.370 nan 0.000 0.469 62 L N 0.395 121.546 121.223 -0.119 0.000 2.333 62 L HA 0.851 5.189 4.340 -0.003 0.000 0.269 62 L C 0.552 177.413 176.870 -0.014 0.000 1.010 62 L CA -0.907 53.903 54.840 -0.049 0.000 0.818 62 L CB 2.258 44.256 42.059 -0.102 0.000 1.306 62 L HN 0.430 nan 8.230 nan 0.000 0.430 63 G N 1.043 109.907 108.800 0.107 0.000 2.733 63 G HA2 0.691 4.649 3.960 -0.003 0.000 0.297 63 G HA3 0.691 4.649 3.960 -0.003 0.000 0.297 63 G C -2.279 172.829 174.900 0.345 0.000 1.422 63 G CA -0.249 44.934 45.100 0.138 0.000 0.942 63 G HN 0.269 nan 8.290 nan 0.000 0.510 64 F N 1.423 121.416 119.950 0.072 0.000 2.622 64 F HA 0.469 4.994 4.527 -0.003 0.000 0.318 64 F C 0.451 176.273 175.800 0.036 0.000 1.135 64 F CA -1.104 56.965 58.000 0.115 0.000 1.015 64 F CB 1.829 40.906 39.000 0.130 0.000 1.275 64 F HN 0.606 nan 8.300 nan 0.000 0.457 65 K N 4.172 124.228 120.400 -0.573 0.000 3.071 65 K HA -0.201 4.117 4.320 -0.003 0.000 0.262 65 K C 0.853 177.313 176.600 -0.234 0.000 0.977 65 K CA 1.061 57.043 56.287 -0.508 0.000 0.721 65 K CB -1.679 30.399 32.500 -0.703 0.000 1.293 65 K HN 1.585 nan 8.250 nan 0.000 0.475 66 G N -0.305 108.413 108.800 -0.137 0.000 2.162 66 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.260 66 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.260 66 G C -0.197 174.653 174.900 -0.084 0.000 0.976 66 G CA 0.418 45.463 45.100 -0.093 0.000 0.655 66 G HN 0.333 nan 8.290 nan 0.000 0.533 67 Q N 0.103 119.855 119.800 -0.080 0.000 2.322 67 Q HA 0.627 4.966 4.340 -0.003 0.000 0.265 67 Q C 0.346 176.317 176.000 -0.048 0.000 0.985 67 Q CA -0.254 55.501 55.803 -0.080 0.000 0.849 67 Q CB 1.570 30.238 28.738 -0.117 0.000 1.274 67 Q HN 0.580 nan 8.270 nan 0.000 0.449 68 R N 1.935 122.396 120.500 -0.066 0.000 2.740 68 R HA 0.726 5.064 4.340 -0.003 0.000 0.282 68 R C -0.370 175.863 176.300 -0.111 0.000 0.969 68 R CA -0.683 55.373 56.100 -0.072 0.000 0.918 68 R CB 1.769 32.027 30.300 -0.069 0.000 1.175 68 R HN 0.483 nan 8.270 nan 0.000 0.464 69 I N 2.113 122.587 120.570 -0.159 0.000 2.468 69 I HA 0.303 4.471 4.170 -0.003 0.000 0.285 69 I C -0.306 175.675 176.117 -0.226 0.000 1.039 69 I CA -0.687 60.479 61.300 -0.223 0.000 1.074 69 I CB 1.952 39.726 38.000 -0.375 0.000 1.228 69 I HN 0.293 nan 8.210 nan 0.000 0.436 70 K N 3.394 123.695 120.400 -0.166 0.000 2.118 70 K HA 0.457 4.776 4.320 -0.003 0.000 0.264 70 K C -0.046 176.470 176.600 -0.140 0.000 1.000 70 K CA -0.316 55.889 56.287 -0.137 0.000 0.929 70 K CB 1.047 33.496 32.500 -0.085 0.000 1.021 70 K HN 0.698 nan 8.250 nan 0.000 0.463 71 T N -0.596 113.881 114.554 -0.127 0.000 3.655 71 T HA -0.103 4.245 4.350 -0.003 0.000 0.396 71 T C 0.746 175.334 174.700 -0.187 0.000 0.764 71 T CA 0.692 62.704 62.100 -0.147 0.000 2.058 71 T CB -1.956 66.865 68.868 -0.078 0.000 1.737 71 T HN 0.596 nan 8.240 nan 0.000 0.746 72 V N -0.608 119.180 119.914 -0.211 0.000 3.306 72 V HA -0.041 4.078 4.120 -0.003 0.000 0.264 72 V C 2.489 178.552 176.094 -0.051 0.000 1.149 72 V CA 1.218 63.425 62.300 -0.154 0.000 1.143 72 V CB -0.098 31.566 31.823 -0.265 0.000 0.767 72 V HN 0.785 nan 8.190 nan 0.000 0.476 73 E N 1.502 121.632 120.200 -0.116 0.000 2.097 73 E HA -0.335 4.013 4.350 -0.003 0.000 0.196 73 E C 1.883 178.496 176.600 0.021 0.000 1.000 73 E CA 2.474 58.845 56.400 -0.049 0.000 0.804 73 E CB -1.001 28.683 29.700 -0.027 0.000 0.740 73 E HN 0.855 nan 8.360 nan 0.000 0.454 74 H N -0.031 119.057 119.070 0.031 0.000 2.333 74 H HA -0.005 4.549 4.556 -0.004 0.000 0.302 74 H C 2.300 177.688 175.328 0.100 0.000 1.075 74 H CA 0.757 56.893 56.048 0.148 0.000 1.348 74 H CB 0.058 30.132 29.762 0.520 0.000 1.393 74 H HN 0.124 nan 8.280 nan 0.000 0.509 75 I N 1.337 121.956 120.570 0.082 0.000 2.226 75 I HA -0.217 3.952 4.170 -0.003 0.000 0.245 75 I C 1.949 178.028 176.117 -0.063 0.000 1.100 75 I CA 1.209 62.360 61.300 -0.247 0.000 1.374 75 I CB -0.349 37.317 38.000 -0.557 0.000 1.057 75 I HN 0.197 nan 8.210 nan 0.000 0.413 76 L N -0.796 120.447 121.223 0.032 0.000 2.093 76 L HA -0.185 4.154 4.340 -0.003 0.000 0.208 76 L C 2.630 179.571 176.870 0.118 0.000 1.085 76 L CA 1.502 56.414 54.840 0.120 0.000 0.755 76 L CB -0.854 41.289 42.059 0.141 0.000 0.904 76 L HN 0.266 nan 8.230 nan 0.000 0.435 77 S N -0.282 115.365 115.700 -0.089 0.000 2.368 77 S HA -0.147 4.322 4.470 -0.003 0.000 0.225 77 S C 1.993 176.546 174.600 -0.078 0.000 1.030 77 S CA 1.234 59.269 58.200 -0.275 0.000 0.999 77 S CB -0.090 62.491 63.200 -1.031 0.000 0.844 77 S HN 0.174 nan 8.310 nan 0.000 0.459 78 V N 2.171 122.137 119.914 0.086 0.000 2.295 78 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 78 V C 2.358 178.566 176.094 0.189 0.000 1.049 78 V CA 1.900 64.361 62.300 0.269 0.000 1.024 78 V CB -0.699 31.338 31.823 0.358 0.000 0.648 78 V HN 0.475 nan 8.190 nan 0.000 0.447 79 L N -0.840 120.468 121.223 0.140 0.000 2.083 79 L HA -0.220 4.119 4.340 -0.003 0.000 0.209 79 L C 2.492 179.444 176.870 0.136 0.000 1.083 79 L CA 2.049 56.991 54.840 0.170 0.000 0.752 79 L CB -0.817 41.370 42.059 0.214 0.000 0.899 79 L HN 0.471 nan 8.230 nan 0.000 0.433 80 H N 0.216 119.190 119.070 -0.160 0.000 2.326 80 H HA -0.133 4.421 4.556 -0.003 0.000 0.301 80 H C 2.403 177.598 175.328 -0.222 0.000 1.081 80 H CA 1.205 56.905 56.048 -0.581 0.000 1.334 80 H CB 0.232 29.640 29.762 -0.589 0.000 1.385 80 H HN 0.208 nan 8.280 nan 0.000 0.504 81 L N 0.382 121.597 121.223 -0.013 0.000 2.083 81 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 81 L C 2.126 179.098 176.870 0.169 0.000 1.083 81 L CA 0.792 55.657 54.840 0.042 0.000 0.752 81 L CB -0.081 42.036 42.059 0.097 0.000 0.899 81 L HN 0.342 nan 8.230 nan 0.000 0.433 82 L N -0.903 120.423 121.223 0.171 0.000 2.591 82 L HA 0.036 4.375 4.340 -0.003 0.000 0.228 82 L C 0.490 177.424 176.870 0.106 0.000 1.133 82 L CA 0.105 55.027 54.840 0.135 0.000 0.880 82 L CB -0.136 41.969 42.059 0.076 0.000 1.033 82 L HN 0.245 nan 8.230 nan 0.000 0.450 83 E N 0.556 120.819 120.200 0.105 0.000 2.476 83 E HA -0.214 4.134 4.350 -0.003 0.000 0.251 83 E C -0.239 176.416 176.600 0.093 0.000 1.130 83 E CA 0.007 56.468 56.400 0.101 0.000 0.736 83 E CB -0.896 28.888 29.700 0.140 0.000 1.298 83 E HN 0.232 nan 8.360 nan 0.000 0.400 84 I N 1.334 121.969 120.570 0.107 0.000 2.436 84 I HA -0.004 4.165 4.170 -0.003 0.000 0.289 84 I C 1.980 178.191 176.117 0.156 0.000 1.083 84 I CA 0.973 62.332 61.300 0.098 0.000 1.372 84 I CB 0.430 38.477 38.000 0.078 0.000 1.408 84 I HN 0.148 nan 8.210 nan 0.000 0.516 85 T N 1.660 116.270 114.554 0.094 0.000 2.990 85 T HA 0.203 4.551 4.350 -0.003 0.000 0.249 85 T C 0.611 175.309 174.700 -0.003 0.000 1.039 85 T CA -0.060 62.093 62.100 0.087 0.000 1.036 85 T CB 0.304 69.197 68.868 0.043 0.000 0.994 85 T HN 0.457 nan 8.240 nan 0.000 0.489 86 N N 1.885 120.574 118.700 -0.018 0.000 2.576 86 N HA 0.551 5.289 4.740 -0.003 0.000 0.269 86 N C -1.159 174.322 175.510 -0.049 0.000 1.058 86 N CA -0.287 52.732 53.050 -0.050 0.000 0.860 86 N CB 2.605 41.066 38.487 -0.043 0.000 1.249 86 N HN 0.442 nan 8.380 nan 0.000 0.525 87 V N -1.077 118.791 119.914 -0.077 0.000 3.204 87 V HA 0.664 4.783 4.120 -0.003 0.000 0.298 87 V C -0.634 175.411 176.094 -0.082 0.000 1.328 87 V CA -0.646 61.619 62.300 -0.059 0.000 1.035 87 V CB 2.055 33.846 31.823 -0.052 0.000 1.095 87 V HN 0.330 nan 8.190 nan 0.000 0.442 88 T N 3.375 117.922 114.554 -0.011 0.000 2.786 88 T HA 0.692 5.041 4.350 -0.003 0.000 0.283 88 T C -0.366 174.375 174.700 0.069 0.000 0.992 88 T CA -0.001 62.111 62.100 0.021 0.000 0.954 88 T CB 0.913 69.818 68.868 0.063 0.000 0.934 88 T HN 0.653 nan 8.240 nan 0.000 0.440 89 I N 3.206 123.746 120.570 -0.050 0.000 2.282 89 I HA 0.236 4.405 4.170 -0.003 0.000 0.290 89 I C 0.724 176.970 176.117 0.215 0.000 1.090 89 I CA -0.447 60.861 61.300 0.015 0.000 1.231 89 I CB 0.533 38.400 38.000 -0.221 0.000 1.434 89 I HN 0.570 nan 8.210 nan 0.000 0.487 90 E N 6.096 126.478 120.200 0.303 0.000 2.290 90 E HA 0.308 4.656 4.350 -0.003 0.000 0.277 90 E C -1.163 175.596 176.600 0.265 0.000 1.035 90 E CA -0.414 56.200 56.400 0.357 0.000 0.873 90 E CB 1.003 30.970 29.700 0.445 0.000 1.029 90 E HN 0.342 nan 8.360 nan 0.000 0.419 91 V N 6.676 126.719 119.914 0.215 0.000 2.409 91 V HA 0.253 4.372 4.120 -0.003 0.000 0.291 91 V C -0.201 175.946 176.094 0.088 0.000 1.020 91 V CA -0.829 61.557 62.300 0.143 0.000 0.848 91 V CB 1.358 33.248 31.823 0.110 0.000 0.990 91 V HN 0.619 nan 8.190 nan 0.000 0.430 92 I N 5.007 125.633 120.570 0.093 0.000 2.361 92 I HA 0.774 4.942 4.170 -0.003 0.000 0.282 92 I C 0.775 176.927 176.117 0.060 0.000 1.075 92 I CA 0.343 61.686 61.300 0.071 0.000 1.205 92 I CB -0.040 38.015 38.000 0.092 0.000 1.406 92 I HN 0.889 nan 8.210 nan 0.000 0.481 93 G N 5.932 114.749 108.800 0.029 0.000 2.302 93 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.276 93 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.276 93 G C -0.186 174.707 174.900 -0.011 0.000 1.316 93 G CA -0.599 44.513 45.100 0.019 0.000 0.988 93 G HN 0.342 nan 8.290 nan 0.000 0.479 94 N N 0.596 119.285 118.700 -0.019 0.000 2.171 94 N HA 0.217 4.955 4.740 -0.003 0.000 0.212 94 N C 0.115 175.590 175.510 -0.058 0.000 1.184 94 N CA 0.721 53.745 53.050 -0.044 0.000 0.888 94 N CB 1.967 40.429 38.487 -0.042 0.000 1.038 94 N HN 0.723 nan 8.380 nan 0.000 0.517 95 E N 0.279 120.453 120.200 -0.043 0.000 2.390 95 E HA 0.263 4.612 4.350 -0.003 0.000 0.280 95 E C -1.131 175.455 176.600 -0.025 0.000 0.992 95 E CA -0.642 55.727 56.400 -0.050 0.000 0.790 95 E CB 1.763 31.444 29.700 -0.031 0.000 1.248 95 E HN -0.221 nan 8.360 nan 0.000 0.447 96 I N 3.320 123.875 120.570 -0.025 0.000 2.556 96 I HA 0.194 4.363 4.170 -0.003 0.000 0.284 96 I C -2.072 174.090 176.117 0.075 0.000 1.114 96 I CA -2.271 59.057 61.300 0.047 0.000 1.418 96 I CB -0.162 37.864 38.000 0.043 0.000 1.394 96 I HN 0.394 nan 8.210 nan 0.000 0.552 97 P HA 0.003 nan 4.420 nan 0.000 0.264 97 P C 0.907 178.270 177.300 0.104 0.000 1.183 97 P CA 0.069 63.201 63.100 0.052 0.000 0.763 97 P CB 0.755 32.480 31.700 0.042 0.000 0.807 98 I N 4.539 125.126 120.570 0.027 0.000 2.617 98 I HA -0.111 4.058 4.170 -0.003 0.000 0.256 98 I C 1.181 177.305 176.117 0.013 0.000 1.167 98 I CA 1.113 62.449 61.300 0.060 0.000 1.469 98 I CB -0.618 37.383 38.000 0.001 0.000 1.098 98 I HN 0.380 nan 8.210 nan 0.000 0.436 99 L N -0.324 120.862 121.223 -0.063 0.000 6.412 99 L HA -0.411 3.927 4.340 -0.003 0.000 0.053 99 L C 1.134 177.967 176.870 -0.062 0.000 2.199 99 L CA 1.464 56.242 54.840 -0.104 0.000 1.611 99 L CB -1.682 40.231 42.059 -0.244 0.000 2.801 99 L HN 0.391 nan 8.230 nan 0.000 1.044 100 D N 0.938 121.301 120.400 -0.061 0.000 2.328 100 D HA 0.190 4.828 4.640 -0.003 0.000 0.226 100 D C 1.271 177.535 176.300 -0.060 0.000 1.066 100 D CA 0.932 54.905 54.000 -0.046 0.000 0.861 100 D CB 0.561 41.344 40.800 -0.027 0.000 0.912 100 D HN 0.998 nan 8.370 nan 0.000 0.521 101 G N -0.188 108.587 108.800 -0.041 0.000 2.194 101 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.236 101 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.236 101 G C 0.372 175.214 174.900 -0.096 0.000 0.987 101 G CA 0.426 45.500 45.100 -0.044 0.000 0.635 101 G HN 0.882 nan 8.290 nan 0.000 0.520 102 S N -1.129 114.508 115.700 -0.106 0.000 2.759 102 S HA 0.723 5.191 4.470 -0.003 0.000 0.310 102 S C 1.198 175.719 174.600 -0.132 0.000 1.123 102 S CA 0.417 58.490 58.200 -0.212 0.000 0.959 102 S CB 1.696 64.784 63.200 -0.187 0.000 1.172 102 S HN 1.415 nan 8.310 nan 0.000 0.539 103 G N -0.606 108.036 108.800 -0.263 0.000 3.141 103 G HA2 0.057 4.015 3.960 -0.003 0.000 0.218 103 G HA3 0.057 4.015 3.960 -0.003 0.000 0.218 103 G C 0.888 175.918 174.900 0.217 0.000 1.170 103 G CA -0.405 44.797 45.100 0.170 0.000 0.769 103 G HN 0.755 nan 8.290 nan 0.000 0.546 104 W N 1.214 122.466 121.300 -0.080 0.000 2.317 104 W HA -0.197 4.461 4.660 -0.003 0.000 0.318 104 W C 1.925 178.488 176.519 0.075 0.000 1.227 104 W CA 1.704 59.054 57.345 0.009 0.000 1.269 104 W CB 0.043 29.479 29.460 -0.041 0.000 1.155 104 W HN 0.431 nan 8.180 nan 0.000 0.484 105 E N -0.378 119.771 120.200 -0.084 0.000 2.051 105 E HA -0.242 4.107 4.350 -0.003 0.000 0.192 105 E C 2.202 178.758 176.600 -0.073 0.000 0.991 105 E CA 1.888 58.182 56.400 -0.176 0.000 0.799 105 E CB -0.875 28.734 29.700 -0.151 0.000 0.748 105 E HN 0.302 nan 8.360 nan 0.000 0.449 106 F N -0.557 119.327 119.950 -0.111 0.000 2.102 106 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 106 F C 2.420 178.204 175.800 -0.025 0.000 1.105 106 F CA 1.074 58.913 58.000 -0.268 0.000 1.239 106 F CB -0.518 38.322 39.000 -0.265 0.000 0.991 106 F HN 0.155 nan 8.300 nan 0.000 0.474 107 Y N 1.430 121.797 120.300 0.112 0.000 2.097 107 Y HA -0.270 4.278 4.550 -0.002 0.000 0.282 107 Y C 2.491 178.331 175.900 -0.101 0.000 1.152 107 Y CA 1.795 59.919 58.100 0.040 0.000 1.136 107 Y CB -0.416 38.098 38.460 0.090 0.000 0.975 107 Y HN -0.049 nan 8.280 nan 0.000 0.498 108 E N 0.100 120.125 120.200 -0.291 0.000 2.077 108 E HA -0.213 4.136 4.350 -0.003 0.000 0.193 108 E C 2.376 178.846 176.600 -0.217 0.000 0.989 108 E CA 1.209 57.351 56.400 -0.430 0.000 0.800 108 E CB -0.667 28.597 29.700 -0.727 0.000 0.746 108 E HN 0.579 nan 8.360 nan 0.000 0.452 109 A N 0.898 123.687 122.820 -0.052 0.000 1.873 109 A HA -0.109 4.209 4.320 -0.003 0.000 0.215 109 A C 2.336 179.949 177.584 0.049 0.000 1.186 109 A CA 1.054 53.123 52.037 0.054 0.000 0.616 109 A CB -0.574 18.581 19.000 0.257 0.000 0.823 109 A HN 0.164 nan 8.150 nan 0.000 0.442 110 I N 0.104 120.721 120.570 0.078 0.000 2.202 110 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 110 I C 2.664 178.735 176.117 -0.076 0.000 1.091 110 I CA 1.685 63.004 61.300 0.031 0.000 1.368 110 I CB -0.382 37.653 38.000 0.058 0.000 1.058 110 I HN 0.472 nan 8.210 nan 0.000 0.410 111 R N 1.931 122.305 120.500 -0.211 0.000 2.127 111 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 111 R C 1.792 178.014 176.300 -0.130 0.000 1.134 111 R CA 1.515 57.471 56.100 -0.241 0.000 0.975 111 R CB -0.523 29.497 30.300 -0.466 0.000 0.865 111 R HN 0.280 nan 8.270 nan 0.000 0.447 112 K N 0.014 120.350 120.400 -0.106 0.000 2.459 112 K HA 0.089 4.408 4.320 -0.003 0.000 0.193 112 K C 0.288 176.863 176.600 -0.042 0.000 1.030 112 K CA 0.474 56.723 56.287 -0.064 0.000 1.026 112 K CB 0.267 32.732 32.500 -0.060 0.000 0.809 112 K HN 0.259 nan 8.250 nan 0.000 0.504 113 N N 0.929 119.606 118.700 -0.037 0.000 2.497 113 N HA 0.180 4.918 4.740 -0.003 0.000 0.284 113 N C -0.758 174.743 175.510 -0.015 0.000 1.459 113 N CA -0.037 52.999 53.050 -0.022 0.000 0.899 113 N CB 0.886 39.363 38.487 -0.017 0.000 1.316 113 N HN 0.057 nan 8.380 nan 0.000 0.500 114 I N 1.454 122.014 120.570 -0.017 0.000 2.395 114 I HA 0.159 4.328 4.170 -0.003 0.000 0.289 114 I C -0.178 175.937 176.117 -0.003 0.000 1.023 114 I CA -0.563 60.733 61.300 -0.008 0.000 1.350 114 I CB 1.127 39.123 38.000 -0.007 0.000 1.409 114 I HN -0.113 nan 8.210 nan 0.000 0.507 115 L N 7.888 129.112 121.223 0.001 0.000 2.316 115 L HA 0.454 4.792 4.340 -0.003 0.000 0.280 115 L C -0.403 176.470 176.870 0.005 0.000 1.006 115 L CA -0.299 54.542 54.840 0.001 0.000 0.836 115 L CB 0.689 42.748 42.059 -0.002 0.000 1.221 115 L HN 0.438 nan 8.230 nan 0.000 0.418 116 N N 3.848 122.553 118.700 0.008 0.000 2.492 116 N HA 0.204 4.942 4.740 -0.003 0.000 0.260 116 N C -0.404 175.110 175.510 0.006 0.000 1.215 116 N CA -0.023 53.034 53.050 0.011 0.000 0.923 116 N CB 0.891 39.388 38.487 0.016 0.000 1.092 116 N HN 0.689 nan 8.380 nan 0.000 0.448 117 Q N 0.686 120.489 119.800 0.005 0.000 2.427 117 Q HA 0.380 4.719 4.340 -0.003 0.000 0.232 117 Q C 0.370 176.370 176.000 0.001 0.000 1.018 117 Q CA -0.810 54.992 55.803 -0.001 0.000 0.965 117 Q CB 0.802 29.536 28.738 -0.007 0.000 1.232 117 Q HN 0.416 nan 8.270 nan 0.000 0.510 118 N N 0.056 118.754 118.700 -0.003 0.000 2.353 118 N HA 0.032 4.771 4.740 -0.003 0.000 0.185 118 N C -0.372 175.138 175.510 -0.001 0.000 1.098 118 N CA 0.430 53.479 53.050 -0.001 0.000 0.872 118 N CB 0.428 38.914 38.487 -0.003 0.000 0.970 118 N HN 0.272 nan 8.380 nan 0.000 0.467 119 R N 0.918 121.415 120.500 -0.005 0.000 2.778 119 R HA 0.212 4.550 4.340 -0.003 0.000 0.277 119 R C -0.481 175.815 176.300 -0.007 0.000 0.977 119 R CA -0.440 55.656 56.100 -0.006 0.000 0.950 119 R CB 1.610 31.901 30.300 -0.014 0.000 1.165 119 R HN -0.076 nan 8.270 nan 0.000 0.474 120 E N 2.232 122.430 120.200 -0.003 0.000 2.374 120 E HA 0.133 4.481 4.350 -0.003 0.000 0.260 120 E C 0.046 176.615 176.600 -0.052 0.000 1.101 120 E CA -0.249 56.149 56.400 -0.003 0.000 0.907 120 E CB 0.902 30.619 29.700 0.027 0.000 1.014 120 E HN 0.453 nan 8.360 nan 0.000 0.427 121 I N 1.603 122.098 120.570 -0.125 0.000 2.529 121 I HA -0.076 4.093 4.170 -0.003 0.000 0.284 121 I C 0.605 176.548 176.117 -0.290 0.000 1.082 121 I CA 0.082 61.194 61.300 -0.314 0.000 1.406 121 I CB 0.380 37.965 38.000 -0.692 0.000 1.405 121 I HN 0.249 nan 8.210 nan 0.000 0.548 122 D N 6.701 126.986 120.400 -0.192 0.000 2.479 122 D HA 0.175 4.813 4.640 -0.003 0.000 0.218 122 D C -0.668 175.605 176.300 -0.044 0.000 1.131 122 D CA -0.239 53.725 54.000 -0.059 0.000 0.916 122 D CB 0.088 40.881 40.800 -0.012 0.000 1.022 122 D HN 0.130 nan 8.370 nan 0.000 0.515 123 Y N 1.783 122.136 120.300 0.088 0.000 2.457 123 Y HA 0.131 4.679 4.550 -0.003 0.000 0.341 123 Y C 0.549 176.533 175.900 0.140 0.000 1.240 123 Y CA -0.376 57.804 58.100 0.133 0.000 1.437 123 Y CB 0.462 38.998 38.460 0.125 0.000 1.328 123 Y HN 0.297 nan 8.280 nan 0.000 0.588 124 F N 2.948 123.060 119.950 0.269 0.000 2.434 124 F HA 0.412 4.937 4.527 -0.002 0.000 0.358 124 F C -0.682 175.248 175.800 0.217 0.000 1.136 124 F CA -0.675 57.447 58.000 0.203 0.000 1.157 124 F CB 0.058 39.168 39.000 0.184 0.000 1.167 124 F HN 0.084 nan 8.300 nan 0.000 0.539 125 V N 7.479 127.304 119.914 -0.150 0.000 2.350 125 V HA 0.166 4.284 4.120 -0.003 0.000 0.276 125 V C -0.092 175.953 176.094 -0.082 0.000 1.028 125 V CA -0.947 61.342 62.300 -0.019 0.000 0.860 125 V CB 1.134 32.942 31.823 -0.025 0.000 0.990 125 V HN 0.475 nan 8.190 nan 0.000 0.453 126 V N 5.830 125.814 119.914 0.117 0.000 2.458 126 V HA 0.062 4.181 4.120 -0.003 0.000 0.287 126 V C 1.315 177.411 176.094 0.004 0.000 1.009 126 V CA 0.322 62.686 62.300 0.107 0.000 1.091 126 V CB 0.530 32.393 31.823 0.066 0.000 0.960 126 V HN 0.913 nan 8.190 nan 0.000 0.476 127 E N 3.683 123.875 120.200 -0.014 0.000 2.340 127 E HA 0.076 4.425 4.350 -0.003 0.000 0.194 127 E C 0.606 177.195 176.600 -0.018 0.000 0.996 127 E CA 0.315 56.697 56.400 -0.029 0.000 0.869 127 E CB 0.604 30.278 29.700 -0.044 0.000 0.835 127 E HN 0.981 nan 8.360 nan 0.000 0.493 128 E N -0.126 120.068 120.200 -0.009 0.000 2.430 128 E HA 0.451 4.799 4.350 -0.003 0.000 0.279 128 E C -2.988 173.602 176.600 -0.017 0.000 1.003 128 E CA -2.272 54.121 56.400 -0.013 0.000 0.801 128 E CB 1.432 31.128 29.700 -0.005 0.000 1.313 128 E HN -0.300 nan 8.360 nan 0.000 0.459 129 P HA 0.267 nan 4.420 nan 0.000 0.269 129 P C -0.828 176.468 177.300 -0.007 0.000 1.209 129 P CA -0.096 62.988 63.100 -0.027 0.000 0.776 129 P CB 0.526 32.211 31.700 -0.027 0.000 0.876 130 I N 1.886 122.454 120.570 -0.003 0.000 2.841 130 I HA 0.565 4.734 4.170 -0.003 0.000 0.298 130 I C -1.731 174.404 176.117 0.031 0.000 1.304 130 I CA -1.124 60.188 61.300 0.020 0.000 1.019 130 I CB 1.815 39.839 38.000 0.040 0.000 1.282 130 I HN 0.245 nan 8.210 nan 0.000 0.432 131 I N 7.877 128.470 120.570 0.038 0.000 2.569 131 I HA 0.589 4.758 4.170 -0.003 0.000 0.290 131 I C -1.523 174.624 176.117 0.051 0.000 1.088 131 I CA -0.629 60.701 61.300 0.051 0.000 1.047 131 I CB 1.824 39.850 38.000 0.043 0.000 1.237 131 I HN 0.417 nan 8.210 nan 0.000 0.421 132 V N 3.275 123.226 119.914 0.063 0.000 2.628 132 V HA 0.712 4.831 4.120 -0.003 0.000 0.306 132 V C -0.738 175.389 176.094 0.055 0.000 1.045 132 V CA -0.310 62.021 62.300 0.052 0.000 0.905 132 V CB 1.744 33.596 31.823 0.049 0.000 0.997 132 V HN 0.823 nan 8.190 nan 0.000 0.436 133 E N 2.031 122.257 120.200 0.043 0.000 2.343 133 E HA 0.636 4.984 4.350 -0.003 0.000 0.270 133 E C -1.810 174.811 176.600 0.035 0.000 0.895 133 E CA -0.615 55.813 56.400 0.046 0.000 0.767 133 E CB 2.714 32.441 29.700 0.044 0.000 1.248 133 E HN 0.956 nan 8.360 nan 0.000 0.440 134 D N 0.732 121.154 120.400 0.037 0.000 2.365 134 D HA 0.240 4.879 4.640 -0.003 0.000 0.235 134 D C -1.006 175.313 176.300 0.032 0.000 1.368 134 D CA 0.235 54.251 54.000 0.026 0.000 1.001 134 D CB 0.581 41.390 40.800 0.016 0.000 1.364 134 D HN 0.587 nan 8.370 nan 0.000 0.577 135 E N 1.959 122.177 120.200 0.031 0.000 2.024 135 E HA 0.082 4.431 4.350 -0.003 0.000 0.163 135 E C 1.304 177.934 176.600 0.051 0.000 1.490 135 E CA 1.687 58.108 56.400 0.034 0.000 0.586 135 E CB -2.212 27.503 29.700 0.024 0.000 1.041 135 E HN 1.812 nan 8.360 nan 0.000 0.296 136 G N 0.717 109.560 108.800 0.072 0.000 2.383 136 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.229 136 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.229 136 G C 0.762 175.778 174.900 0.194 0.000 1.089 136 G CA 0.394 45.569 45.100 0.125 0.000 0.640 136 G HN 1.193 nan 8.290 nan 0.000 0.510 137 R N 0.384 120.950 120.500 0.110 0.000 2.490 137 R HA 0.700 5.039 4.340 -0.003 0.000 0.280 137 R C -0.072 176.295 176.300 0.112 0.000 1.077 137 R CA 0.209 56.357 56.100 0.080 0.000 1.065 137 R CB 1.215 31.516 30.300 0.002 0.000 1.003 137 R HN 0.523 nan 8.270 nan 0.000 0.470 138 L N 3.143 124.445 121.223 0.132 0.000 2.472 138 L HA 0.596 4.935 4.340 -0.003 0.000 0.260 138 L C -1.675 175.251 176.870 0.093 0.000 0.963 138 L CA -0.743 54.176 54.840 0.131 0.000 0.829 138 L CB 1.903 44.078 42.059 0.193 0.000 1.348 138 L HN 0.614 nan 8.230 nan 0.000 0.408 139 I N 4.235 124.865 120.570 0.100 0.000 2.534 139 I HA 0.439 4.607 4.170 -0.003 0.000 0.288 139 I C -1.008 175.201 176.117 0.153 0.000 1.077 139 I CA -0.581 60.788 61.300 0.114 0.000 1.051 139 I CB 2.063 40.129 38.000 0.110 0.000 1.234 139 I HN 0.550 nan 8.210 nan 0.000 0.425 140 K N 4.814 125.333 120.400 0.198 0.000 2.328 140 K HA 0.983 5.302 4.320 -0.003 0.000 0.246 140 K C -1.363 175.287 176.600 0.083 0.000 0.955 140 K CA -0.832 55.540 56.287 0.141 0.000 0.817 140 K CB 3.101 35.677 32.500 0.128 0.000 1.208 140 K HN 0.597 nan 8.250 nan 0.000 0.432 141 A N 1.549 124.342 122.820 -0.046 0.000 2.475 141 A HA 0.588 4.907 4.320 -0.003 0.000 0.301 141 A C -1.463 175.989 177.584 -0.219 0.000 1.059 141 A CA -0.732 51.116 52.037 -0.316 0.000 0.710 141 A CB 1.516 20.244 19.000 -0.453 0.000 1.288 141 A HN 0.959 nan 8.150 nan 0.000 0.408 142 E N 0.830 120.864 120.200 -0.276 0.000 2.433 142 E HA 0.657 5.005 4.350 -0.003 0.000 0.278 142 E C -3.108 173.403 176.600 -0.148 0.000 0.976 142 E CA -2.228 54.081 56.400 -0.151 0.000 0.793 142 E CB 1.725 31.366 29.700 -0.099 0.000 1.311 142 E HN 0.264 nan 8.360 nan 0.000 0.460 143 P HA 0.103 nan 4.420 nan 0.000 0.269 143 P C -0.910 176.358 177.300 -0.053 0.000 1.209 143 P CA -0.062 63.003 63.100 -0.058 0.000 0.776 143 P CB 0.834 32.511 31.700 -0.039 0.000 0.876 144 S N 0.881 116.562 115.700 -0.033 0.000 2.560 144 S HA 0.175 4.644 4.470 -0.003 0.000 0.283 144 S C 0.172 174.762 174.600 -0.018 0.000 1.141 144 S CA -0.627 57.559 58.200 -0.023 0.000 0.902 144 S CB 0.610 63.802 63.200 -0.013 0.000 1.104 144 S HN 0.260 nan 8.310 nan 0.000 0.454 145 D N 2.033 122.415 120.400 -0.031 0.000 2.264 145 D HA 0.046 4.684 4.640 -0.003 0.000 0.208 145 D C 1.044 177.302 176.300 -0.070 0.000 0.966 145 D CA 1.301 55.270 54.000 -0.052 0.000 0.864 145 D CB 0.061 40.832 40.800 -0.048 0.000 0.933 145 D HN 0.720 nan 8.370 nan 0.000 0.499 146 T N -1.242 113.288 114.554 -0.039 0.000 2.885 146 T HA 0.459 4.807 4.350 -0.003 0.000 0.285 146 T C -0.196 174.527 174.700 0.037 0.000 1.019 146 T CA -1.070 61.012 62.100 -0.030 0.000 1.010 146 T CB 2.371 71.213 68.868 -0.044 0.000 1.022 146 T HN -0.148 nan 8.240 nan 0.000 0.466 147 L N 2.216 123.487 121.223 0.081 0.000 2.433 147 L HA 0.396 4.734 4.340 -0.003 0.000 0.275 147 L C -0.261 176.734 176.870 0.208 0.000 1.128 147 L CA 0.527 55.490 54.840 0.207 0.000 0.875 147 L CB -0.452 41.743 42.059 0.227 0.000 1.171 147 L HN 0.738 nan 8.230 nan 0.000 0.463 148 E N 4.504 124.859 120.200 0.259 0.000 2.246 148 E HA 0.543 4.891 4.350 -0.003 0.000 0.266 148 E C -1.445 175.368 176.600 0.355 0.000 0.880 148 E CA -0.778 55.749 56.400 0.211 0.000 0.762 148 E CB 2.459 32.211 29.700 0.087 0.000 1.180 148 E HN 0.364 nan 8.360 nan 0.000 0.416 149 V N 2.529 122.663 119.914 0.366 0.000 2.482 149 V HA 0.333 4.451 4.120 -0.003 0.000 0.295 149 V C -0.414 175.855 176.094 0.291 0.000 1.026 149 V CA -0.633 61.878 62.300 0.352 0.000 0.856 149 V CB 1.972 33.954 31.823 0.265 0.000 1.001 149 V HN 0.675 nan 8.190 nan 0.000 0.424 150 T N 4.680 119.396 114.554 0.270 0.000 2.797 150 T HA 0.595 4.943 4.350 -0.003 0.000 0.279 150 T C -1.226 173.582 174.700 0.179 0.000 0.991 150 T CA -0.330 61.914 62.100 0.241 0.000 0.979 150 T CB 1.238 70.286 68.868 0.300 0.000 0.943 150 T HN 0.557 nan 8.240 nan 0.000 0.444 151 Y N 1.876 122.228 120.300 0.087 0.000 2.391 151 Y HA 0.513 5.060 4.550 -0.005 0.000 0.341 151 Y C -0.301 175.618 175.900 0.033 0.000 0.965 151 Y CA -0.836 57.262 58.100 -0.004 0.000 1.067 151 Y CB 1.396 39.892 38.460 0.059 0.000 1.199 151 Y HN 0.634 nan 8.280 nan 0.000 0.450 152 E N 4.031 123.995 120.200 -0.393 0.000 2.191 152 E HA 0.572 4.921 4.350 -0.003 0.000 0.263 152 E C -1.002 175.356 176.600 -0.404 0.000 0.881 152 E CA -0.837 55.494 56.400 -0.116 0.000 0.757 152 E CB 1.291 31.094 29.700 0.171 0.000 1.147 152 E HN 0.906 nan 8.360 nan 0.000 0.414 153 G N 2.690 111.368 108.800 -0.203 0.000 2.441 153 G HA2 0.343 4.302 3.960 -0.003 0.000 0.334 153 G HA3 0.343 4.302 3.960 -0.003 0.000 0.334 153 G C -0.948 173.579 174.900 -0.622 0.000 1.161 153 G CA -0.463 44.288 45.100 -0.580 0.000 0.935 153 G HN 0.542 nan 8.290 nan 0.000 0.488 154 E N 1.281 121.039 120.200 -0.736 0.000 2.873 154 E HA 0.296 4.645 4.350 -0.003 0.000 0.232 154 E C -1.034 175.363 176.600 -0.339 0.000 1.123 154 E CA -0.490 55.694 56.400 -0.361 0.000 0.809 154 E CB 0.442 30.066 29.700 -0.127 0.000 1.366 154 E HN 0.322 nan 8.360 nan 0.000 0.400 155 F N 1.898 121.858 119.950 0.017 0.000 2.412 155 F HA 0.261 4.784 4.527 -0.006 0.000 0.348 155 F C 1.499 177.263 175.800 -0.061 0.000 1.102 155 F CA -0.437 57.547 58.000 -0.027 0.000 1.196 155 F CB 0.961 39.964 39.000 0.005 0.000 1.144 155 F HN 0.197 nan 8.300 nan 0.000 0.541 156 K N 1.964 122.417 120.400 0.088 0.000 2.589 156 K HA 0.018 4.336 4.320 -0.003 0.000 0.204 156 K C -0.023 176.560 176.600 -0.028 0.000 1.029 156 K CA -0.080 56.200 56.287 -0.012 0.000 1.177 156 K CB -0.520 31.924 32.500 -0.092 0.000 0.902 156 K HN 0.602 nan 8.250 nan 0.000 0.501 157 N N -0.636 118.099 118.700 0.058 0.000 3.294 157 N HA 0.031 4.770 4.740 -0.003 0.000 0.355 157 N C 0.904 176.449 175.510 0.059 0.000 1.497 157 N CA -0.861 52.242 53.050 0.089 0.000 0.707 157 N CB -0.325 38.285 38.487 0.205 0.000 1.732 157 N HN -0.056 nan 8.380 nan 0.000 0.640 158 F N -0.474 119.566 119.950 0.150 0.000 2.192 158 F HA 0.043 4.569 4.527 -0.001 0.000 0.301 158 F C 1.776 177.655 175.800 0.132 0.000 1.079 158 F CA 0.796 58.865 58.000 0.116 0.000 1.303 158 F CB -0.779 38.277 39.000 0.094 0.000 1.024 158 F HN 0.229 nan 8.300 nan 0.000 0.494 159 L N 0.599 121.584 121.223 -0.397 0.000 2.079 159 L HA 0.015 4.353 4.340 -0.003 0.000 0.210 159 L C 2.338 179.289 176.870 0.136 0.000 1.081 159 L CA 0.966 55.738 54.840 -0.113 0.000 0.752 159 L CB -1.585 40.348 42.059 -0.210 0.000 0.896 159 L HN 0.611 nan 8.230 nan 0.000 0.433 160 G N 0.261 109.152 108.800 0.151 0.000 2.611 160 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.301 160 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.301 160 G C 0.046 175.036 174.900 0.150 0.000 1.233 160 G CA 0.191 45.377 45.100 0.143 0.000 0.993 160 G HN 0.376 nan 8.290 nan 0.000 0.553 161 R N 1.571 122.138 120.500 0.112 0.000 2.254 161 R HA 0.510 4.848 4.340 -0.003 0.000 0.318 161 R C 0.296 176.676 176.300 0.134 0.000 1.031 161 R CA 0.079 56.233 56.100 0.090 0.000 0.905 161 R CB 0.960 31.317 30.300 0.094 0.000 1.050 161 R HN 0.825 nan 8.270 nan 0.000 0.456 162 Q N 1.616 121.502 119.800 0.143 0.000 2.416 162 Q HA 0.535 4.873 4.340 -0.003 0.000 0.281 162 Q C -1.478 174.646 176.000 0.207 0.000 1.067 162 Q CA -1.228 54.692 55.803 0.195 0.000 0.809 162 Q CB 2.861 31.746 28.738 0.245 0.000 1.418 162 Q HN 0.371 nan 8.270 nan 0.000 0.411 163 K N 1.496 122.031 120.400 0.226 0.000 2.464 163 K HA 0.682 5.000 4.320 -0.003 0.000 0.253 163 K C -2.149 174.639 176.600 0.313 0.000 0.933 163 K CA -0.713 55.724 56.287 0.250 0.000 0.801 163 K CB 1.877 34.496 32.500 0.198 0.000 1.271 163 K HN 0.638 nan 8.250 nan 0.000 0.430 164 F N 1.227 121.273 119.950 0.160 0.000 2.596 164 F HA 0.426 4.951 4.527 -0.004 0.000 0.311 164 F C -1.386 174.504 175.800 0.150 0.000 1.116 164 F CA -0.255 57.821 58.000 0.127 0.000 0.957 164 F CB 2.438 41.496 39.000 0.096 0.000 1.250 164 F HN 0.374 nan 8.300 nan 0.000 0.444 165 T N 6.390 120.568 114.554 -0.627 0.000 2.809 165 T HA 0.375 4.723 4.350 -0.003 0.000 0.284 165 T C -1.259 173.156 174.700 -0.475 0.000 0.992 165 T CA -0.289 61.610 62.100 -0.334 0.000 0.957 165 T CB 0.746 69.502 68.868 -0.187 0.000 0.942 165 T HN 0.439 nan 8.240 nan 0.000 0.439 166 F N 5.327 125.199 119.950 -0.129 0.000 2.385 166 F HA 0.699 5.225 4.527 -0.003 0.000 0.336 166 F C -0.303 175.486 175.800 -0.019 0.000 1.100 166 F CA -0.732 57.267 58.000 -0.000 0.000 1.116 166 F CB 0.792 39.872 39.000 0.133 0.000 1.166 166 F HN 0.405 nan 8.300 nan 0.000 0.511 167 V N 1.879 121.171 119.914 -1.038 0.000 3.007 167 V HA 0.499 4.618 4.120 -0.003 0.000 0.311 167 V C -0.611 174.714 176.094 -1.281 0.000 1.120 167 V CA -1.185 60.586 62.300 -0.882 0.000 0.980 167 V CB 1.531 33.125 31.823 -0.382 0.000 1.033 167 V HN 0.836 nan 8.190 nan 0.000 0.429 168 E N 1.540 121.318 120.200 -0.703 0.000 2.529 168 E HA 0.374 4.722 4.350 -0.003 0.000 0.259 168 E C 1.217 177.691 176.600 -0.210 0.000 0.966 168 E CA 1.476 57.690 56.400 -0.309 0.000 0.937 168 E CB 0.530 30.178 29.700 -0.087 0.000 0.923 168 E HN 1.564 nan 8.360 nan 0.000 0.468 169 G N 3.636 112.403 108.800 -0.056 0.000 2.213 169 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.226 169 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.226 169 G C 0.438 175.353 174.900 0.026 0.000 0.992 169 G CA -0.122 44.981 45.100 0.006 0.000 0.632 169 G HN 0.528 nan 8.290 nan 0.000 0.511 170 N N 0.950 119.627 118.700 -0.037 0.000 2.380 170 N HA 0.379 5.117 4.740 -0.003 0.000 0.255 170 N C 1.278 176.967 175.510 0.299 0.000 1.158 170 N CA 0.375 53.464 53.050 0.065 0.000 0.878 170 N CB 0.591 39.056 38.487 -0.036 0.000 1.138 170 N HN 0.445 nan 8.380 nan 0.000 0.509 171 E N 0.978 121.410 120.200 0.386 0.000 2.130 171 E HA -0.212 4.136 4.350 -0.003 0.000 0.196 171 E C 2.105 178.723 176.600 0.031 0.000 0.998 171 E CA 1.873 58.465 56.400 0.321 0.000 0.806 171 E CB -0.281 29.586 29.700 0.279 0.000 0.738 171 E HN 0.647 nan 8.360 nan 0.000 0.459 172 E N 1.260 121.490 120.200 0.050 0.000 2.265 172 E HA -0.224 4.124 4.350 -0.003 0.000 0.196 172 E C 1.611 178.203 176.600 -0.013 0.000 0.996 172 E CA 1.422 57.830 56.400 0.013 0.000 0.832 172 E CB -0.768 29.012 29.700 0.133 0.000 0.756 172 E HN 0.496 nan 8.360 nan 0.000 0.491 173 E N -0.913 119.309 120.200 0.037 0.000 2.358 173 E HA 0.053 4.402 4.350 -0.003 0.000 0.195 173 E C 2.084 178.542 176.600 -0.236 0.000 1.010 173 E CA 1.104 57.477 56.400 -0.044 0.000 0.856 173 E CB -0.064 29.743 29.700 0.178 0.000 0.795 173 E HN 0.895 nan 8.360 nan 0.000 0.504 174 I N -3.123 117.369 120.570 -0.129 0.000 4.312 174 I HA 0.051 4.219 4.170 -0.003 0.000 0.324 174 I C 2.009 177.916 176.117 -0.349 0.000 1.298 174 I CA -0.039 61.128 61.300 -0.221 0.000 1.231 174 I CB 0.187 38.166 38.000 -0.036 0.000 1.152 174 I HN -0.115 nan 8.210 nan 0.000 0.421 175 V N -0.206 119.525 119.914 -0.306 0.000 2.913 175 V HA 0.003 4.121 4.120 -0.003 0.000 0.260 175 V C 1.873 177.794 176.094 -0.289 0.000 1.098 175 V CA 1.371 63.441 62.300 -0.383 0.000 1.121 175 V CB -0.708 30.934 31.823 -0.301 0.000 0.714 175 V HN 0.510 nan 8.190 nan 0.000 0.487 176 L N 0.631 121.723 121.223 -0.220 0.000 2.616 176 L HA 0.547 4.886 4.340 -0.003 0.000 0.229 176 L C 1.560 178.363 176.870 -0.112 0.000 1.110 176 L CA 0.414 55.150 54.840 -0.174 0.000 0.884 176 L CB -0.122 41.794 42.059 -0.240 0.000 1.115 176 L HN 0.323 nan 8.230 nan 0.000 0.481 177 A N 1.030 123.761 122.820 -0.148 0.000 2.451 177 A HA 0.411 4.730 4.320 -0.003 0.000 0.266 177 A C 0.108 177.657 177.584 -0.058 0.000 1.119 177 A CA -0.114 51.882 52.037 -0.069 0.000 0.786 177 A CB 0.032 18.944 19.000 -0.147 0.000 1.061 177 A HN 0.261 nan 8.150 nan 0.000 0.503 178 R N 1.073 121.510 120.500 -0.105 0.000 2.532 178 R HA 0.440 4.779 4.340 -0.003 0.000 0.272 178 R C 0.610 176.566 176.300 -0.573 0.000 1.032 178 R CA -0.409 55.544 56.100 -0.245 0.000 1.089 178 R CB 0.832 31.023 30.300 -0.182 0.000 1.098 178 R HN 0.718 nan 8.270 nan 0.000 0.526 179 T N 1.469 115.513 114.554 -0.850 0.000 2.906 179 T HA 0.215 4.563 4.350 -0.003 0.000 0.320 179 T C -0.538 173.968 174.700 -0.322 0.000 1.088 179 T CA 0.064 61.658 62.100 -0.843 0.000 1.120 179 T CB 0.122 68.787 68.868 -0.337 0.000 1.000 179 T HN 0.396 nan 8.240 nan 0.000 0.550 180 F N 0.942 120.651 119.950 -0.402 0.000 2.629 180 F HA 0.881 5.404 4.527 -0.006 0.000 0.316 180 F C -0.694 174.852 175.800 -0.425 0.000 1.081 180 F CA -1.336 56.419 58.000 -0.408 0.000 0.954 180 F CB 1.195 39.912 39.000 -0.473 0.000 1.337 180 F HN 0.741 nan 8.300 nan 0.000 0.474 181 A N 1.158 123.718 122.820 -0.433 0.000 2.594 181 A HA 0.765 5.083 4.320 -0.003 0.000 0.295 181 A C -2.145 175.039 177.584 -0.667 0.000 1.071 181 A CA -0.735 50.984 52.037 -0.531 0.000 0.685 181 A CB 1.001 19.791 19.000 -0.349 0.000 1.285 181 A HN 0.716 nan 8.150 nan 0.000 0.405 182 F N 1.484 121.200 119.950 -0.390 0.000 2.420 182 F HA 0.289 4.821 4.527 0.008 0.000 0.342 182 F C 1.532 176.965 175.800 -0.611 0.000 1.113 182 F CA -0.248 57.337 58.000 -0.692 0.000 1.059 182 F CB 1.678 39.804 39.000 -1.457 0.000 1.128 182 F HN 0.825 nan 8.300 nan 0.000 0.475 183 D N 1.774 122.067 120.400 -0.179 0.000 2.190 183 D HA -0.279 4.360 4.640 -0.003 0.000 0.200 183 D C 1.660 177.996 176.300 0.061 0.000 0.992 183 D CA 1.353 55.313 54.000 -0.067 0.000 0.854 183 D CB -0.869 39.981 40.800 0.084 0.000 0.936 183 D HN 0.731 nan 8.370 nan 0.000 0.462 184 W N 0.873 122.262 121.300 0.149 0.000 2.699 184 W HA 0.251 4.912 4.660 0.001 0.000 0.249 184 W C 1.371 177.955 176.519 0.109 0.000 1.280 184 W CA 0.283 57.697 57.345 0.114 0.000 1.345 184 W CB -0.312 29.208 29.460 0.101 0.000 1.128 184 W HN -0.057 nan 8.180 nan 0.000 0.642 185 E N 0.607 120.696 120.200 -0.186 0.000 2.431 185 E HA 0.038 4.386 4.350 -0.003 0.000 0.200 185 E C 2.017 178.609 176.600 -0.014 0.000 0.995 185 E CA 0.214 56.573 56.400 -0.068 0.000 0.915 185 E CB -0.060 29.550 29.700 -0.150 0.000 0.930 185 E HN 0.347 nan 8.360 nan 0.000 0.496 186 I N 1.744 122.275 120.570 -0.064 0.000 2.163 186 I HA -0.308 3.861 4.170 -0.003 0.000 0.243 186 I C 2.619 178.720 176.117 -0.026 0.000 1.085 186 I CA 1.405 62.660 61.300 -0.074 0.000 1.347 186 I CB -0.192 37.738 38.000 -0.116 0.000 1.044 186 I HN 0.129 nan 8.210 nan 0.000 0.408 187 E N 0.489 120.703 120.200 0.024 0.000 2.070 187 E HA -0.358 3.991 4.350 -0.003 0.000 0.197 187 E C 2.167 178.793 176.600 0.043 0.000 1.004 187 E CA 1.934 58.357 56.400 0.038 0.000 0.805 187 E CB -0.132 29.610 29.700 0.071 0.000 0.744 187 E HN 0.575 nan 8.360 nan 0.000 0.451 188 H N 0.063 119.135 119.070 0.004 0.000 2.321 188 H HA -0.088 4.474 4.556 0.011 0.000 0.300 188 H C 1.984 177.290 175.328 -0.037 0.000 1.087 188 H CA 2.217 58.268 56.048 0.006 0.000 1.319 188 H CB -0.195 29.591 29.762 0.039 0.000 1.379 188 H HN 0.197 nan 8.280 nan 0.000 0.501 189 I N 0.454 120.947 120.570 -0.128 0.000 2.208 189 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 189 I C 2.278 178.280 176.117 -0.192 0.000 1.097 189 I CA 1.298 62.450 61.300 -0.247 0.000 1.363 189 I CB -0.223 37.624 38.000 -0.255 0.000 1.051 189 I HN 0.246 nan 8.210 nan 0.000 0.413 190 K N 0.817 121.142 120.400 -0.125 0.000 2.057 190 K HA -0.172 4.147 4.320 -0.003 0.000 0.206 190 K C 2.095 178.636 176.600 -0.098 0.000 1.050 190 K CA 1.186 57.420 56.287 -0.089 0.000 0.935 190 K CB -0.340 32.124 32.500 -0.059 0.000 0.715 190 K HN 0.273 nan 8.250 nan 0.000 0.439 191 K N 1.294 121.623 120.400 -0.119 0.000 2.211 191 K HA -0.083 4.236 4.320 -0.003 0.000 0.203 191 K C 1.657 178.173 176.600 -0.141 0.000 1.050 191 K CA 0.879 57.101 56.287 -0.109 0.000 0.945 191 K CB 0.163 32.612 32.500 -0.085 0.000 0.732 191 K HN 0.072 nan 8.250 nan 0.000 0.451 192 V N -2.836 116.943 119.914 -0.225 0.000 3.620 192 V HA 0.324 4.442 4.120 -0.003 0.000 0.286 192 V C 0.676 176.702 176.094 -0.114 0.000 1.288 192 V CA 0.400 62.590 62.300 -0.183 0.000 1.178 192 V CB -0.398 31.272 31.823 -0.255 0.000 0.986 192 V HN 0.344 nan 8.190 nan 0.000 0.431 193 G N 0.276 109.015 108.800 -0.101 0.000 2.147 193 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.244 193 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.244 193 G C -0.239 174.618 174.900 -0.071 0.000 1.005 193 G CA 0.637 45.691 45.100 -0.076 0.000 0.713 193 G HN 0.608 nan 8.290 nan 0.000 0.515 194 L N -1.479 119.702 121.223 -0.070 0.000 2.260 194 L HA 0.756 5.095 4.340 -0.003 0.000 0.265 194 L C 1.792 178.704 176.870 0.071 0.000 1.015 194 L CA -0.544 54.300 54.840 0.006 0.000 0.826 194 L CB 1.252 43.263 42.059 -0.079 0.000 1.373 194 L HN 0.910 nan 8.230 nan 0.000 0.450 195 G N 0.146 109.102 108.800 0.259 0.000 2.296 195 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.282 195 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.282 195 G C 0.813 175.687 174.900 -0.044 0.000 1.014 195 G CA 0.945 46.054 45.100 0.016 0.000 0.812 195 G HN 0.720 nan 8.290 nan 0.000 0.508 196 K N -0.556 119.834 120.400 -0.017 0.000 2.209 196 K HA 0.027 4.345 4.320 -0.003 0.000 0.204 196 K C 2.415 178.990 176.600 -0.042 0.000 1.048 196 K CA 1.059 57.328 56.287 -0.029 0.000 0.940 196 K CB -0.008 32.483 32.500 -0.015 0.000 0.729 196 K HN 0.397 nan 8.250 nan 0.000 0.451 197 G N 0.787 109.549 108.800 -0.063 0.000 3.233 197 G HA2 0.095 4.053 3.960 -0.003 0.000 0.234 197 G HA3 0.095 4.053 3.960 -0.003 0.000 0.234 197 G C 0.348 175.195 174.900 -0.087 0.000 1.137 197 G CA -0.245 44.816 45.100 -0.064 0.000 0.763 197 G HN 0.232 nan 8.290 nan 0.000 0.549 198 G N 0.599 109.333 108.800 -0.110 0.000 2.378 198 G HA2 0.459 4.417 3.960 -0.003 0.000 0.255 198 G HA3 0.459 4.417 3.960 -0.003 0.000 0.255 198 G C 0.116 174.955 174.900 -0.100 0.000 1.270 198 G CA 0.762 45.786 45.100 -0.126 0.000 0.876 198 G HN 0.866 nan 8.290 nan 0.000 0.521 199 S N 1.167 116.810 115.700 -0.096 0.000 2.672 199 S HA 0.333 4.801 4.470 -0.003 0.000 0.271 199 S C 0.728 175.282 174.600 -0.078 0.000 1.171 199 S CA -0.891 57.262 58.200 -0.077 0.000 0.817 199 S CB 0.702 63.871 63.200 -0.051 0.000 1.150 199 S HN 0.335 nan 8.310 nan 0.000 0.478 200 L N 0.859 122.048 121.223 -0.056 0.000 2.456 200 L HA 0.089 4.427 4.340 -0.003 0.000 0.224 200 L C 2.125 178.970 176.870 -0.042 0.000 1.148 200 L CA 0.665 55.479 54.840 -0.042 0.000 0.825 200 L CB -0.453 41.601 42.059 -0.008 0.000 0.937 200 L HN 0.649 nan 8.230 nan 0.000 0.450 201 K N 0.755 121.130 120.400 -0.041 0.000 2.305 201 K HA -0.019 4.300 4.320 -0.003 0.000 0.199 201 K C 0.966 177.537 176.600 -0.049 0.000 1.047 201 K CA 0.994 57.258 56.287 -0.037 0.000 0.976 201 K CB 0.096 32.581 32.500 -0.025 0.000 0.765 201 K HN 0.484 nan 8.250 nan 0.000 0.474 202 N N -1.020 117.643 118.700 -0.063 0.000 2.143 202 N HA 0.010 4.749 4.740 -0.003 0.000 0.222 202 N C -0.514 174.938 175.510 -0.097 0.000 1.264 202 N CA -0.220 52.787 53.050 -0.072 0.000 0.897 202 N CB 0.916 39.364 38.487 -0.065 0.000 1.092 202 N HN -0.272 nan 8.380 nan 0.000 0.516 203 T N 0.856 115.346 114.554 -0.106 0.000 2.916 203 T HA 0.358 4.706 4.350 -0.003 0.000 0.298 203 T C -1.354 173.276 174.700 -0.116 0.000 1.031 203 T CA -0.648 61.372 62.100 -0.133 0.000 0.993 203 T CB 2.132 70.905 68.868 -0.159 0.000 1.045 203 T HN 0.116 nan 8.240 nan 0.000 0.454 204 L N 4.435 125.589 121.223 -0.116 0.000 2.342 204 L HA 0.547 4.886 4.340 -0.003 0.000 0.285 204 L C -0.844 175.960 176.870 -0.109 0.000 1.095 204 L CA -0.058 54.727 54.840 -0.091 0.000 0.843 204 L CB 0.016 42.017 42.059 -0.097 0.000 1.201 204 L HN 0.452 nan 8.230 nan 0.000 0.445 205 V N 6.985 126.852 119.914 -0.079 0.000 2.370 205 V HA 0.448 4.567 4.120 -0.003 0.000 0.279 205 V C 0.169 176.313 176.094 0.084 0.000 1.029 205 V CA -0.511 61.717 62.300 -0.121 0.000 0.870 205 V CB 1.266 32.929 31.823 -0.267 0.000 0.984 205 V HN 0.615 nan 8.190 nan 0.000 0.451 206 L N 4.048 125.301 121.223 0.051 0.000 2.354 206 L HA 0.873 5.211 4.340 -0.003 0.000 0.269 206 L C 0.719 177.869 176.870 0.468 0.000 1.005 206 L CA -0.380 54.642 54.840 0.303 0.000 0.819 206 L CB 2.001 44.164 42.059 0.172 0.000 1.311 206 L HN 0.727 nan 8.230 nan 0.000 0.423 207 G N 0.252 109.432 108.800 0.634 0.000 2.753 207 G HA2 0.310 4.269 3.960 -0.003 0.000 0.285 207 G HA3 0.310 4.269 3.960 -0.003 0.000 0.285 207 G C 0.342 175.667 174.900 0.708 0.000 1.344 207 G CA -0.418 45.083 45.100 0.667 0.000 1.050 207 G HN 0.505 nan 8.290 nan 0.000 0.532 208 K N -0.313 120.433 120.400 0.576 0.000 2.057 208 K HA -0.040 4.278 4.320 -0.003 0.000 0.207 208 K C 0.443 177.319 176.600 0.459 0.000 1.049 208 K CA 1.374 57.902 56.287 0.402 0.000 0.931 208 K CB 0.142 32.737 32.500 0.158 0.000 0.714 208 K HN 0.470 nan 8.250 nan 0.000 0.440 209 D N -0.411 120.209 120.400 0.367 0.000 2.594 209 D HA 0.052 4.690 4.640 -0.003 0.000 0.256 209 D C -0.254 176.011 176.300 -0.058 0.000 1.393 209 D CA 0.016 54.139 54.000 0.205 0.000 0.797 209 D CB 1.180 42.029 40.800 0.082 0.000 1.110 209 D HN 0.027 nan 8.370 nan 0.000 0.495 210 K N 0.991 121.437 120.400 0.077 0.000 2.435 210 K HA 0.508 4.827 4.320 -0.003 0.000 0.251 210 K C -1.413 175.234 176.600 0.077 0.000 0.954 210 K CA -0.582 55.665 56.287 -0.066 0.000 0.820 210 K CB 2.939 35.362 32.500 -0.130 0.000 1.292 210 K HN -0.281 nan 8.250 nan 0.000 0.436 211 V N 4.594 124.488 119.914 -0.034 0.000 2.378 211 V HA 0.212 4.331 4.120 -0.003 0.000 0.288 211 V C 0.042 176.154 176.094 0.030 0.000 1.016 211 V CA -0.572 61.780 62.300 0.087 0.000 0.840 211 V CB 0.980 32.829 31.823 0.043 0.000 0.994 211 V HN 0.820 nan 8.190 nan 0.000 0.431 212 Y N 2.041 122.355 120.300 0.024 0.000 2.263 212 Y HA -0.039 4.508 4.550 -0.004 0.000 0.292 212 Y C 1.384 177.275 175.900 -0.015 0.000 1.130 212 Y CA 0.673 58.776 58.100 0.005 0.000 1.179 212 Y CB -0.105 38.357 38.460 0.004 0.000 0.998 212 Y HN 0.600 nan 8.280 nan 0.000 0.532 213 N N 1.966 120.744 118.700 0.130 0.000 2.434 213 N HA -0.005 4.734 4.740 -0.003 0.000 0.268 213 N C -1.957 173.559 175.510 0.009 0.000 1.256 213 N CA -0.619 52.458 53.050 0.046 0.000 0.914 213 N CB 0.376 38.868 38.487 0.010 0.000 1.088 213 N HN 0.048 nan 8.380 nan 0.000 0.478 214 P HA -0.194 nan 4.420 nan 0.000 0.218 214 P C 1.073 178.354 177.300 -0.033 0.000 1.148 214 P CA 1.010 64.098 63.100 -0.019 0.000 0.822 214 P CB 0.207 31.898 31.700 -0.016 0.000 0.784 215 E N 0.202 120.379 120.200 -0.038 0.000 2.427 215 E HA 0.019 4.368 4.350 -0.003 0.000 0.196 215 E C 1.154 177.715 176.600 -0.065 0.000 1.028 215 E CA 1.040 57.406 56.400 -0.055 0.000 0.864 215 E CB -1.029 28.633 29.700 -0.064 0.000 0.813 215 E HN 0.155 nan 8.360 nan 0.000 0.514 216 G N 1.008 109.777 108.800 -0.051 0.000 2.645 216 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.246 216 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.246 216 G C -0.612 174.249 174.900 -0.066 0.000 1.322 216 G CA -0.011 45.060 45.100 -0.049 0.000 0.898 216 G HN 0.224 nan 8.290 nan 0.000 0.573 217 L N 0.690 121.875 121.223 -0.063 0.000 2.371 217 L HA 0.496 4.834 4.340 -0.003 0.000 0.272 217 L C 2.078 178.847 176.870 -0.169 0.000 1.124 217 L CA 0.139 54.927 54.840 -0.087 0.000 0.816 217 L CB 1.221 43.258 42.059 -0.036 0.000 1.129 217 L HN 0.651 nan 8.230 nan 0.000 0.448 218 R N 1.895 122.243 120.500 -0.253 0.000 2.148 218 R HA 0.046 4.384 4.340 -0.003 0.000 0.223 218 R C -0.689 175.100 176.300 -0.853 0.000 1.088 218 R CA 0.960 56.738 56.100 -0.537 0.000 0.985 218 R CB 0.097 30.042 30.300 -0.591 0.000 0.880 218 R HN 0.455 nan 8.270 nan 0.000 0.451 219 Y N -0.786 119.445 120.300 -0.115 0.000 2.571 219 Y HA 0.059 4.606 4.550 -0.003 0.000 0.341 219 Y C 0.865 176.722 175.900 -0.071 0.000 1.076 219 Y CA -1.207 56.836 58.100 -0.096 0.000 1.029 219 Y CB 1.158 39.535 38.460 -0.138 0.000 1.308 219 Y HN -0.136 nan 8.280 nan 0.000 0.461 220 E N 0.754 121.026 120.200 0.120 0.000 2.209 220 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 220 E C -0.071 176.572 176.600 0.073 0.000 0.993 220 E CA 1.884 58.339 56.400 0.091 0.000 0.819 220 E CB -0.252 29.507 29.700 0.099 0.000 0.745 220 E HN 0.778 nan 8.360 nan 0.000 0.477 221 N N 0.615 119.356 118.700 0.069 0.000 2.389 221 N HA 0.032 4.771 4.740 -0.003 0.000 0.260 221 N C 0.985 176.442 175.510 -0.089 0.000 1.191 221 N CA 0.054 53.116 53.050 0.020 0.000 0.885 221 N CB 0.497 39.034 38.487 0.084 0.000 1.162 221 N HN 0.259 nan 8.380 nan 0.000 0.512 222 E N 1.010 121.173 120.200 -0.061 0.000 2.086 222 E HA -0.158 4.191 4.350 -0.003 0.000 0.200 222 E C -0.888 175.577 176.600 -0.224 0.000 1.012 222 E CA 1.551 57.902 56.400 -0.082 0.000 0.812 222 E CB -0.471 29.220 29.700 -0.015 0.000 0.743 222 E HN 0.286 nan 8.360 nan 0.000 0.453 223 P HA -0.179 nan 4.420 nan 0.000 0.215 223 P C 1.664 178.795 177.300 -0.282 0.000 1.153 223 P CA 2.092 64.666 63.100 -0.877 0.000 0.853 223 P CB -0.185 30.518 31.700 -1.661 0.000 0.788 224 V N -2.214 117.667 119.914 -0.055 0.000 2.548 224 V HA -0.120 3.999 4.120 -0.003 0.000 0.249 224 V C 2.197 178.280 176.094 -0.018 0.000 1.055 224 V CA 1.368 63.729 62.300 0.101 0.000 1.065 224 V CB -1.337 30.696 31.823 0.349 0.000 0.681 224 V HN -0.037 nan 8.190 nan 0.000 0.462 225 R N -0.256 120.116 120.500 -0.214 0.000 2.092 225 R HA -0.130 4.209 4.340 -0.003 0.000 0.231 225 R C 2.410 178.606 176.300 -0.174 0.000 1.119 225 R CA 1.897 57.740 56.100 -0.430 0.000 0.970 225 R CB -0.594 29.233 30.300 -0.790 0.000 0.864 225 R HN 0.716 nan 8.270 nan 0.000 0.440 226 H N 1.074 120.060 119.070 -0.139 0.000 2.389 226 H HA -0.005 4.549 4.556 -0.004 0.000 0.299 226 H C 1.752 177.113 175.328 0.056 0.000 1.081 226 H CA 1.416 57.462 56.048 -0.002 0.000 1.345 226 H CB 0.282 30.096 29.762 0.087 0.000 1.393 226 H HN -0.126 nan 8.280 nan 0.000 0.520 227 K N 0.009 120.361 120.400 -0.080 0.000 2.147 227 K HA -0.073 4.246 4.320 -0.003 0.000 0.205 227 K C 2.239 178.654 176.600 -0.308 0.000 1.049 227 K CA 0.970 57.022 56.287 -0.390 0.000 0.936 227 K CB -0.377 31.423 32.500 -1.166 0.000 0.722 227 K HN 0.230 nan 8.250 nan 0.000 0.446 228 V N 1.077 120.918 119.914 -0.120 0.000 2.295 228 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 228 V C 2.111 178.171 176.094 -0.056 0.000 1.049 228 V CA 1.649 63.970 62.300 0.035 0.000 1.024 228 V CB -0.557 31.398 31.823 0.219 0.000 0.648 228 V HN 0.151 nan 8.190 nan 0.000 0.447 229 F N 1.515 121.313 119.950 -0.253 0.000 2.126 229 F HA -0.232 4.292 4.527 -0.004 0.000 0.299 229 F C 2.166 177.822 175.800 -0.239 0.000 1.096 229 F CA 2.143 59.963 58.000 -0.301 0.000 1.255 229 F CB -0.392 38.385 39.000 -0.371 0.000 0.997 229 F HN 0.218 nan 8.300 nan 0.000 0.479 230 D N 0.343 120.581 120.400 -0.269 0.000 2.097 230 D HA -0.182 4.456 4.640 -0.003 0.000 0.195 230 D C 2.258 178.493 176.300 -0.108 0.000 0.989 230 D CA 1.465 55.379 54.000 -0.143 0.000 0.827 230 D CB -0.710 40.051 40.800 -0.066 0.000 0.966 230 D HN 0.333 nan 8.370 nan 0.000 0.456 231 L N 0.900 122.051 121.223 -0.119 0.000 2.046 231 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 231 L C 2.091 178.874 176.870 -0.145 0.000 1.077 231 L CA 1.314 56.099 54.840 -0.092 0.000 0.747 231 L CB -0.563 41.468 42.059 -0.047 0.000 0.896 231 L HN 0.018 nan 8.230 nan 0.000 0.432 232 I N -0.546 119.899 120.570 -0.209 0.000 2.361 232 I HA -0.209 3.959 4.170 -0.003 0.000 0.251 232 I C 2.418 178.505 176.117 -0.050 0.000 1.133 232 I CA 1.177 62.344 61.300 -0.221 0.000 1.413 232 I CB -0.982 36.766 38.000 -0.419 0.000 1.073 232 I HN 0.426 nan 8.210 nan 0.000 0.424 233 G N 0.438 109.143 108.800 -0.158 0.000 2.404 233 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.215 233 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.215 233 G C 1.276 176.195 174.900 0.031 0.000 1.174 233 G CA 0.779 45.838 45.100 -0.068 0.000 0.780 233 G HN 0.270 nan 8.290 nan 0.000 0.537 234 D N 0.525 120.935 120.400 0.017 0.000 2.178 234 D HA -0.039 4.599 4.640 -0.003 0.000 0.202 234 D C 2.594 178.899 176.300 0.008 0.000 0.974 234 D CA 0.338 54.360 54.000 0.035 0.000 0.841 234 D CB -0.163 40.680 40.800 0.072 0.000 0.953 234 D HN 0.281 nan 8.370 nan 0.000 0.478 235 L N -0.060 121.148 121.223 -0.025 0.000 2.191 235 L HA -0.185 4.154 4.340 -0.003 0.000 0.212 235 L C 2.282 179.138 176.870 -0.022 0.000 1.103 235 L CA 0.646 55.448 54.840 -0.063 0.000 0.769 235 L CB -0.349 41.623 42.059 -0.146 0.000 0.908 235 L HN 0.054 nan 8.230 nan 0.000 0.438 236 Y N 0.697 120.878 120.300 -0.198 0.000 2.574 236 Y HA -0.116 4.432 4.550 -0.003 0.000 0.294 236 Y C 2.077 177.880 175.900 -0.162 0.000 1.142 236 Y CA 0.628 58.524 58.100 -0.341 0.000 1.314 236 Y CB -0.414 37.858 38.460 -0.313 0.000 0.991 236 Y HN 0.152 nan 8.280 nan 0.000 0.555 237 L N -0.768 120.474 121.223 0.032 0.000 2.549 237 L HA -0.175 4.163 4.340 -0.003 0.000 0.229 237 L C 1.921 178.823 176.870 0.052 0.000 1.158 237 L CA 0.371 55.225 54.840 0.025 0.000 0.842 237 L CB -0.434 41.665 42.059 0.066 0.000 0.952 237 L HN 0.142 nan 8.230 nan 0.000 0.452 238 L N -0.248 120.961 121.223 -0.024 0.000 2.465 238 L HA -0.001 4.338 4.340 -0.003 0.000 0.224 238 L C 1.705 178.592 176.870 0.028 0.000 1.145 238 L CA 0.876 55.654 54.840 -0.103 0.000 0.834 238 L CB -0.383 41.399 42.059 -0.462 0.000 0.944 238 L HN 0.495 nan 8.230 nan 0.000 0.451 239 G N -1.063 107.743 108.800 0.011 0.000 2.175 239 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.244 239 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.244 239 G C 0.168 175.094 174.900 0.044 0.000 0.982 239 G CA 0.100 45.186 45.100 -0.024 0.000 0.641 239 G HN 0.333 nan 8.290 nan 0.000 0.527 240 S N 0.206 116.027 115.700 0.201 0.000 2.550 240 S HA 0.662 5.131 4.470 -0.003 0.000 0.270 240 S C -3.136 171.645 174.600 0.301 0.000 1.145 240 S CA -0.976 57.388 58.200 0.273 0.000 0.852 240 S CB 2.907 66.239 63.200 0.219 0.000 1.119 240 S HN 0.100 nan 8.310 nan 0.000 0.465 241 P HA 0.184 nan 4.420 nan 0.000 0.266 241 P C -1.086 176.498 177.300 0.474 0.000 1.195 241 P CA -0.225 62.947 63.100 0.119 0.000 0.768 241 P CB 0.336 32.184 31.700 0.247 0.000 0.838 242 V N 4.558 124.835 119.914 0.605 0.000 2.472 242 V HA 0.330 4.449 4.120 -0.003 0.000 0.290 242 V C 0.259 176.613 176.094 0.433 0.000 1.037 242 V CA -0.404 62.219 62.300 0.539 0.000 0.908 242 V CB 1.432 33.535 31.823 0.467 0.000 0.985 242 V HN 0.369 nan 8.190 nan 0.000 0.454 243 K N 3.491 124.106 120.400 0.358 0.000 2.425 243 K HA 0.796 5.115 4.320 -0.003 0.000 0.259 243 K C 0.020 176.764 176.600 0.241 0.000 0.978 243 K CA -0.174 56.230 56.287 0.196 0.000 0.883 243 K CB 1.638 34.144 32.500 0.011 0.000 1.110 243 K HN 1.032 nan 8.250 nan 0.000 0.436 244 G N 1.353 110.304 108.800 0.252 0.000 2.387 244 G HA2 0.203 4.161 3.960 -0.003 0.000 0.294 244 G HA3 0.203 4.161 3.960 -0.003 0.000 0.294 244 G C -1.728 173.187 174.900 0.024 0.000 1.509 244 G CA -0.836 44.300 45.100 0.059 0.000 0.806 244 G HN 0.291 nan 8.290 nan 0.000 0.546 245 K N 0.469 120.745 120.400 -0.207 0.000 2.293 245 K HA 0.694 5.013 4.320 -0.003 0.000 0.267 245 K C -1.246 175.203 176.600 -0.252 0.000 1.010 245 K CA -0.615 55.630 56.287 -0.070 0.000 0.875 245 K CB 0.590 33.068 32.500 -0.036 0.000 1.106 245 K HN 0.232 nan 8.250 nan 0.000 0.450 246 F N 3.458 123.485 119.950 0.129 0.000 2.480 246 F HA 0.371 4.895 4.527 -0.004 0.000 0.329 246 F C -0.651 175.261 175.800 0.185 0.000 1.091 246 F CA -0.846 57.239 58.000 0.143 0.000 0.972 246 F CB 1.298 40.372 39.000 0.123 0.000 1.150 246 F HN 0.406 nan 8.300 nan 0.000 0.467 247 Y N 1.634 122.066 120.300 0.220 0.000 2.354 247 Y HA 0.544 5.091 4.550 -0.003 0.000 0.330 247 Y C -0.999 174.981 175.900 0.134 0.000 1.011 247 Y CA -0.691 57.496 58.100 0.146 0.000 1.099 247 Y CB 1.705 40.209 38.460 0.073 0.000 1.179 247 Y HN 0.520 nan 8.280 nan 0.000 0.442 248 S N 7.266 122.597 115.700 -0.616 0.000 2.498 248 S HA 0.498 4.966 4.470 -0.003 0.000 0.317 248 S C -1.688 172.351 174.600 -0.936 0.000 1.090 248 S CA -0.462 57.421 58.200 -0.529 0.000 1.089 248 S CB 0.211 63.307 63.200 -0.173 0.000 0.997 248 S HN 0.561 nan 8.310 nan 0.000 0.470 249 F N 6.186 125.689 119.950 -0.745 0.000 2.332 249 F HA 0.527 5.051 4.527 -0.006 0.000 0.368 249 F C 0.932 176.475 175.800 -0.429 0.000 1.110 249 F CA -0.546 57.115 58.000 -0.566 0.000 1.087 249 F CB 0.160 39.063 39.000 -0.161 0.000 1.235 249 F HN 0.895 nan 8.300 nan 0.000 0.470 250 R N 2.481 122.329 120.500 -1.087 0.000 3.770 250 R HA -0.191 4.147 4.340 -0.003 0.000 0.305 250 R C 0.633 176.808 176.300 -0.208 0.000 1.184 250 R CA 0.526 56.246 56.100 -0.632 0.000 0.823 250 R CB -2.143 27.719 30.300 -0.729 0.000 1.285 250 R HN 0.824 nan 8.270 nan 0.000 0.499 251 G N -0.114 108.593 108.800 -0.156 0.000 2.636 251 G HA2 0.501 4.460 3.960 -0.003 0.000 0.246 251 G HA3 0.501 4.460 3.960 -0.003 0.000 0.246 251 G C 0.449 175.432 174.900 0.138 0.000 1.216 251 G CA 0.292 45.418 45.100 0.043 0.000 0.854 251 G HN 0.294 nan 8.290 nan 0.000 0.572 252 G N -1.748 107.059 108.800 0.012 0.000 2.866 252 G HA2 0.455 4.413 3.960 -0.003 0.000 0.289 252 G HA3 0.455 4.413 3.960 -0.003 0.000 0.289 252 G C 0.497 175.312 174.900 -0.142 0.000 1.396 252 G CA -0.443 44.589 45.100 -0.114 0.000 0.848 252 G HN 0.507 nan 8.290 nan 0.000 0.515 253 H N 0.055 119.118 119.070 -0.011 0.000 2.387 253 H HA -0.093 4.461 4.556 -0.003 0.000 0.299 253 H C 2.811 178.116 175.328 -0.038 0.000 1.099 253 H CA 1.865 57.897 56.048 -0.026 0.000 1.315 253 H CB -0.296 29.444 29.762 -0.036 0.000 1.380 253 H HN 0.322 nan 8.280 nan 0.000 0.513 254 S N 0.698 116.424 115.700 0.043 0.000 2.359 254 S HA -0.121 4.347 4.470 -0.003 0.000 0.224 254 S C 2.307 176.910 174.600 0.005 0.000 1.035 254 S CA 0.952 59.151 58.200 -0.002 0.000 1.018 254 S CB -0.376 62.801 63.200 -0.038 0.000 0.876 254 S HN 0.126 nan 8.310 nan 0.000 0.448 255 L N 2.464 123.690 121.223 0.005 0.000 2.093 255 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 255 L C 1.690 178.575 176.870 0.024 0.000 1.085 255 L CA 1.443 56.291 54.840 0.014 0.000 0.755 255 L CB -0.853 41.215 42.059 0.015 0.000 0.904 255 L HN 0.145 nan 8.230 nan 0.000 0.435 256 N N -0.703 118.013 118.700 0.027 0.000 2.069 256 N HA -0.165 4.574 4.740 -0.003 0.000 0.191 256 N C 1.877 177.399 175.510 0.019 0.000 1.031 256 N CA 1.750 54.817 53.050 0.029 0.000 0.852 256 N CB -0.667 37.842 38.487 0.036 0.000 1.018 256 N HN 0.225 nan 8.380 nan 0.000 0.423 257 V N 1.358 121.287 119.914 0.025 0.000 2.427 257 V HA -0.169 3.950 4.120 -0.003 0.000 0.248 257 V C 2.395 178.480 176.094 -0.016 0.000 1.051 257 V CA 1.315 63.621 62.300 0.010 0.000 1.048 257 V CB -0.440 31.397 31.823 0.023 0.000 0.666 257 V HN 0.344 nan 8.190 nan 0.000 0.456 258 K N -0.095 120.302 120.400 -0.006 0.000 2.026 258 K HA -0.223 4.096 4.320 -0.003 0.000 0.208 258 K C 2.178 178.770 176.600 -0.014 0.000 1.048 258 K CA 1.753 58.033 56.287 -0.011 0.000 0.929 258 K CB -0.235 32.266 32.500 0.002 0.000 0.713 258 K HN 0.346 nan 8.250 nan 0.000 0.439 259 L N 0.955 122.183 121.223 0.008 0.000 2.017 259 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 259 L C 2.045 178.908 176.870 -0.013 0.000 1.073 259 L CA 1.468 56.327 54.840 0.032 0.000 0.745 259 L CB -0.568 41.545 42.059 0.089 0.000 0.894 259 L HN -0.004 nan 8.230 nan 0.000 0.432 260 V N 0.014 119.893 119.914 -0.058 0.000 2.282 260 V HA -0.369 3.750 4.120 -0.003 0.000 0.249 260 V C 2.653 178.568 176.094 -0.299 0.000 1.057 260 V CA 2.375 64.578 62.300 -0.161 0.000 1.032 260 V CB -0.681 31.066 31.823 -0.128 0.000 0.645 260 V HN 0.495 nan 8.190 nan 0.000 0.447 261 K N -0.539 119.686 120.400 -0.292 0.000 2.097 261 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 261 K C 2.154 178.633 176.600 -0.202 0.000 1.049 261 K CA 1.553 57.612 56.287 -0.380 0.000 0.933 261 K CB -0.184 32.196 32.500 -0.199 0.000 0.717 261 K HN 0.564 nan 8.250 nan 0.000 0.442 262 E N 0.808 120.951 120.200 -0.095 0.000 2.072 262 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 262 E C 2.099 178.703 176.600 0.007 0.000 0.985 262 E CA 0.812 57.196 56.400 -0.027 0.000 0.801 262 E CB -0.043 29.659 29.700 0.004 0.000 0.750 262 E HN 0.236 nan 8.360 nan 0.000 0.452 263 L N 0.583 121.812 121.223 0.010 0.000 2.046 263 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 263 L C 2.572 179.559 176.870 0.195 0.000 1.077 263 L CA 1.037 55.950 54.840 0.122 0.000 0.747 263 L CB -0.389 41.724 42.059 0.089 0.000 0.896 263 L HN 0.130 nan 8.230 nan 0.000 0.432 264 A N 0.377 123.189 122.820 -0.013 0.000 1.873 264 A HA -0.227 4.092 4.320 -0.003 0.000 0.215 264 A C 2.645 180.295 177.584 0.110 0.000 1.186 264 A CA 2.309 54.385 52.037 0.064 0.000 0.616 264 A CB -0.746 18.153 19.000 -0.169 0.000 0.823 264 A HN 0.330 nan 8.150 nan 0.000 0.442 265 K N 0.295 120.716 120.400 0.034 0.000 2.063 265 K HA -0.133 4.186 4.320 -0.003 0.000 0.208 265 K C 2.098 178.738 176.600 0.067 0.000 1.048 265 K CA 2.002 58.318 56.287 0.048 0.000 0.928 265 K CB -0.736 31.775 32.500 0.019 0.000 0.713 265 K HN 0.579 nan 8.250 nan 0.000 0.442 266 K N -0.059 120.389 120.400 0.079 0.000 2.063 266 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 266 K C 2.230 178.879 176.600 0.082 0.000 1.048 266 K CA 1.834 58.168 56.287 0.079 0.000 0.928 266 K CB 0.034 32.591 32.500 0.096 0.000 0.713 266 K HN 0.584 nan 8.250 nan 0.000 0.442 267 Q N 0.020 119.895 119.800 0.126 0.000 2.280 267 Q HA 0.049 4.387 4.340 -0.003 0.000 0.201 267 Q C 0.170 176.226 176.000 0.092 0.000 0.890 267 Q CA 0.116 55.973 55.803 0.090 0.000 0.947 267 Q CB 0.593 29.371 28.738 0.066 0.000 1.081 267 Q HN 0.242 nan 8.270 nan 0.000 0.502 268 K N 0.000 120.459 120.400 0.098 0.000 2.780 268 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 268 K CA 0.000 56.337 56.287 0.084 0.000 0.838 268 K CB 0.000 32.533 32.500 0.055 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543