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 1l8h_1_C DATA FIRST_RESID 10 DATA SEQUENCE KATNLLYTRN DVSDSEKKAT VELLNRQVIQ FIDLSLITKQ AHWNMRGANF DATA SEQUENCE IAVHEMLDGF RTALICHLAT MAERAVQLGG VALGTTQVIN SKTPLKSYPL DATA SEQUENCE DIHNVQDHLK ELADRYAIVA NDVRKAIGEA KDDDTADILT AASRDLDKFL DATA SEQUENCE WFIESNIE 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.609 176.600 0.015 0.000 0.988 10 K CA 0.000 56.301 56.287 0.024 0.000 0.838 10 K CB 0.000 32.512 32.500 0.020 0.000 1.064 11 A N -0.452 122.379 122.820 0.018 0.000 1.922 11 A HA 0.325 4.649 4.320 0.006 0.000 0.192 11 A C 1.066 178.657 177.584 0.012 0.000 2.007 11 A CA 1.029 53.072 52.037 0.011 0.000 1.054 11 A CB 0.035 19.041 19.000 0.009 0.000 1.106 11 A HN 0.072 nan 8.150 nan 0.000 0.639 12 T N -1.497 113.067 114.554 0.017 0.000 2.924 12 T HA 0.192 4.545 4.350 0.006 0.000 0.301 12 T C 1.300 176.009 174.700 0.015 0.000 1.120 12 T CA 0.380 62.488 62.100 0.014 0.000 0.940 12 T CB 0.735 69.612 68.868 0.015 0.000 1.591 12 T HN 0.312 nan 8.240 nan 0.000 0.578 13 N N -0.494 118.214 118.700 0.012 0.000 2.166 13 N HA -0.007 4.737 4.740 0.006 0.000 0.186 13 N C 0.716 176.234 175.510 0.014 0.000 1.019 13 N CA 0.793 53.850 53.050 0.011 0.000 0.856 13 N CB -0.704 37.788 38.487 0.007 0.000 0.993 13 N HN 0.405 nan 8.380 nan 0.000 0.426 14 L N 0.335 121.568 121.223 0.017 0.000 2.472 14 L HA 0.044 4.388 4.340 0.006 0.000 0.273 14 L C 0.167 177.058 176.870 0.034 0.000 1.254 14 L CA 0.440 55.293 54.840 0.022 0.000 0.823 14 L CB 0.232 42.306 42.059 0.026 0.000 1.096 14 L HN 0.103 nan 8.230 nan 0.000 0.521 15 L N 0.708 121.953 121.223 0.036 0.000 2.323 15 L HA 0.299 4.643 4.340 0.006 0.000 0.265 15 L C -0.679 176.243 176.870 0.086 0.000 1.012 15 L CA -0.504 54.369 54.840 0.055 0.000 0.820 15 L CB 1.402 43.477 42.059 0.027 0.000 1.334 15 L HN 0.505 nan 8.230 nan 0.000 0.427 16 Y N 0.806 121.103 120.300 -0.004 0.000 2.359 16 Y HA 0.357 4.911 4.550 0.006 0.000 0.330 16 Y C 0.080 175.977 175.900 -0.005 0.000 1.143 16 Y CA 0.526 58.624 58.100 -0.004 0.000 1.318 16 Y CB 1.033 39.491 38.460 -0.003 0.000 1.234 16 Y HN 0.622 nan 8.280 nan 0.000 0.522 17 T N 6.127 120.139 114.554 -0.903 0.000 3.097 17 T HA 0.265 4.618 4.350 0.006 0.000 0.332 17 T C 0.074 174.342 174.700 -0.720 0.000 1.269 17 T CA -0.828 60.829 62.100 -0.737 0.000 1.076 17 T CB 1.011 69.697 68.868 -0.303 0.000 1.209 17 T HN 0.855 nan 8.240 nan 0.000 0.474 18 R N 2.271 122.440 120.500 -0.552 0.000 2.377 18 R HA 0.043 4.386 4.340 0.006 0.000 0.207 18 R C 0.811 177.031 176.300 -0.134 0.000 1.075 18 R CA -0.011 55.942 56.100 -0.246 0.000 1.035 18 R CB -0.138 30.089 30.300 -0.122 0.000 0.857 18 R HN 0.380 nan 8.270 nan 0.000 0.475 19 N N 2.936 121.543 118.700 -0.155 0.000 2.423 19 N HA -0.092 4.652 4.740 0.006 0.000 0.275 19 N C -0.176 175.301 175.510 -0.055 0.000 1.283 19 N CA 0.291 53.287 53.050 -0.089 0.000 0.932 19 N CB 0.510 38.943 38.487 -0.089 0.000 1.185 19 N HN 0.200 nan 8.380 nan 0.000 0.483 20 D N 2.664 123.045 120.400 -0.032 0.000 2.826 20 D HA -0.049 4.595 4.640 0.006 0.000 0.247 20 D C 0.106 176.400 176.300 -0.010 0.000 1.238 20 D CA -0.254 53.739 54.000 -0.011 0.000 0.894 20 D CB -0.586 40.212 40.800 -0.004 0.000 1.100 20 D HN 0.123 nan 8.370 nan 0.000 0.453 21 V N -1.533 118.372 119.914 -0.015 0.000 2.472 21 V HA 0.438 4.562 4.120 0.006 0.000 0.290 21 V C 0.613 176.704 176.094 -0.005 0.000 1.037 21 V CA -1.194 61.098 62.300 -0.012 0.000 0.908 21 V CB 0.958 32.770 31.823 -0.018 0.000 0.985 21 V HN 0.263 nan 8.190 nan 0.000 0.454 22 S N 1.560 117.259 115.700 -0.002 0.000 2.642 22 S HA -0.080 4.394 4.470 0.006 0.000 0.308 22 S C 0.565 175.166 174.600 0.002 0.000 1.255 22 S CA 0.512 58.714 58.200 0.002 0.000 1.057 22 S CB -0.058 63.142 63.200 0.000 0.000 0.785 22 S HN 0.863 nan 8.310 nan 0.000 0.500 23 D N 2.463 122.867 120.400 0.008 0.000 2.265 23 D HA -0.088 4.556 4.640 0.006 0.000 0.208 23 D C 1.931 178.233 176.300 0.004 0.000 0.977 23 D CA 1.468 55.474 54.000 0.009 0.000 0.871 23 D CB -0.278 40.532 40.800 0.016 0.000 0.925 23 D HN 0.615 nan 8.370 nan 0.000 0.485 24 S N 0.105 115.806 115.700 0.002 0.000 2.344 24 S HA -0.193 4.281 4.470 0.006 0.000 0.217 24 S C 1.824 176.422 174.600 -0.003 0.000 1.033 24 S CA 1.188 59.388 58.200 -0.000 0.000 1.017 24 S CB -0.118 63.082 63.200 -0.001 0.000 0.941 24 S HN 0.207 nan 8.310 nan 0.000 0.430 25 E N 0.606 120.803 120.200 -0.005 0.000 2.072 25 E HA -0.104 4.250 4.350 0.006 0.000 0.191 25 E C 2.341 178.934 176.600 -0.011 0.000 0.985 25 E CA 0.916 57.310 56.400 -0.009 0.000 0.801 25 E CB -0.072 29.622 29.700 -0.010 0.000 0.750 25 E HN 0.470 nan 8.360 nan 0.000 0.452 26 K N 0.983 121.377 120.400 -0.010 0.000 2.000 26 K HA -0.217 4.107 4.320 0.006 0.000 0.218 26 K C 2.184 178.778 176.600 -0.011 0.000 1.053 26 K CA 1.368 57.648 56.287 -0.012 0.000 0.946 26 K CB -0.131 32.363 32.500 -0.010 0.000 0.723 26 K HN -0.027 nan 8.250 nan 0.000 0.446 27 K N 0.255 120.651 120.400 -0.006 0.000 2.020 27 K HA -0.195 4.129 4.320 0.006 0.000 0.212 27 K C 2.272 178.868 176.600 -0.007 0.000 1.050 27 K CA 1.480 57.764 56.287 -0.005 0.000 0.929 27 K CB -0.319 32.181 32.500 -0.001 0.000 0.714 27 K HN 0.200 nan 8.250 nan 0.000 0.443 28 A N 0.912 123.727 122.820 -0.008 0.000 1.873 28 A HA -0.224 4.100 4.320 0.006 0.000 0.218 28 A C 2.341 179.918 177.584 -0.013 0.000 1.193 28 A CA 2.580 54.612 52.037 -0.009 0.000 0.629 28 A CB -1.185 17.809 19.000 -0.009 0.000 0.826 28 A HN 0.370 nan 8.150 nan 0.000 0.447 29 T N -0.238 114.307 114.554 -0.016 0.000 2.674 29 T HA -0.133 4.221 4.350 0.006 0.000 0.265 29 T C 1.860 176.546 174.700 -0.024 0.000 1.039 29 T CA 1.677 63.764 62.100 -0.021 0.000 1.150 29 T CB -0.635 68.219 68.868 -0.024 0.000 0.864 29 T HN 0.166 nan 8.240 nan 0.000 0.427 30 V N 2.059 121.960 119.914 -0.021 0.000 2.527 30 V HA -0.202 3.922 4.120 0.006 0.000 0.255 30 V C 2.583 178.666 176.094 -0.018 0.000 1.081 30 V CA 1.616 63.903 62.300 -0.021 0.000 1.092 30 V CB -0.646 31.168 31.823 -0.016 0.000 0.673 30 V HN 0.480 nan 8.190 nan 0.000 0.470 31 E N -0.309 119.883 120.200 -0.015 0.000 2.028 31 E HA -0.142 4.212 4.350 0.006 0.000 0.190 31 E C 2.151 178.744 176.600 -0.013 0.000 0.984 31 E CA 0.922 57.316 56.400 -0.011 0.000 0.800 31 E CB -0.531 29.165 29.700 -0.007 0.000 0.758 31 E HN 0.486 nan 8.360 nan 0.000 0.448 32 L N 1.097 122.310 121.223 -0.017 0.000 2.012 32 L HA -0.168 4.176 4.340 0.006 0.000 0.210 32 L C 2.195 179.047 176.870 -0.030 0.000 1.073 32 L CA 1.431 56.259 54.840 -0.020 0.000 0.748 32 L CB -0.809 41.236 42.059 -0.023 0.000 0.891 32 L HN 0.040 nan 8.230 nan 0.000 0.431 33 L N 0.139 121.338 121.223 -0.040 0.000 1.961 33 L HA -0.218 4.126 4.340 0.006 0.000 0.210 33 L C 2.476 179.313 176.870 -0.055 0.000 1.072 33 L CA 1.757 56.561 54.840 -0.061 0.000 0.749 33 L CB -1.520 40.503 42.059 -0.060 0.000 0.889 33 L HN 0.407 nan 8.230 nan 0.000 0.432 34 N N -0.480 118.199 118.700 -0.035 0.000 2.258 34 N HA -0.241 4.502 4.740 0.006 0.000 0.187 34 N C 2.044 177.549 175.510 -0.009 0.000 1.012 34 N CA 1.014 54.050 53.050 -0.022 0.000 0.870 34 N CB -0.076 38.403 38.487 -0.013 0.000 0.977 34 N HN 0.306 nan 8.380 nan 0.000 0.434 35 R N 0.642 121.138 120.500 -0.007 0.000 2.070 35 R HA -0.088 4.256 4.340 0.006 0.000 0.233 35 R C 1.928 178.246 176.300 0.030 0.000 1.137 35 R CA 1.168 57.274 56.100 0.010 0.000 0.945 35 R CB 0.069 30.373 30.300 0.008 0.000 0.845 35 R HN 0.200 nan 8.270 nan 0.000 0.430 36 Q N 0.135 119.942 119.800 0.012 0.000 2.050 36 Q HA -0.124 4.219 4.340 0.006 0.000 0.202 36 Q C 2.302 178.340 176.000 0.064 0.000 0.980 36 Q CA 1.485 57.315 55.803 0.045 0.000 0.840 36 Q CB -0.519 28.155 28.738 -0.108 0.000 0.898 36 Q HN 0.239 nan 8.270 nan 0.000 0.424 37 V N 1.984 121.873 119.914 -0.042 0.000 2.250 37 V HA -0.302 3.822 4.120 0.006 0.000 0.250 37 V C 2.427 178.569 176.094 0.080 0.000 1.060 37 V CA 1.733 64.024 62.300 -0.015 0.000 1.030 37 V CB -0.751 31.053 31.823 -0.031 0.000 0.643 37 V HN 0.268 nan 8.190 nan 0.000 0.445 38 I N -0.163 120.444 120.570 0.062 0.000 2.118 38 I HA -0.355 3.819 4.170 0.006 0.000 0.241 38 I C 2.565 178.734 176.117 0.087 0.000 1.070 38 I CA 2.329 63.667 61.300 0.063 0.000 1.327 38 I CB -1.493 36.533 38.000 0.043 0.000 1.034 38 I HN 0.492 nan 8.210 nan 0.000 0.405 39 Q N 0.318 120.185 119.800 0.112 0.000 2.061 39 Q HA -0.233 4.111 4.340 0.006 0.000 0.204 39 Q C 2.403 178.457 176.000 0.090 0.000 0.984 39 Q CA 1.928 57.788 55.803 0.096 0.000 0.846 39 Q CB -0.148 28.661 28.738 0.118 0.000 0.902 39 Q HN 0.328 nan 8.270 nan 0.000 0.421 40 F N 0.590 120.509 119.950 -0.050 0.000 2.075 40 F HA -0.173 4.357 4.527 0.005 0.000 0.297 40 F C 2.176 177.952 175.800 -0.040 0.000 1.113 40 F CA 1.115 59.083 58.000 -0.054 0.000 1.218 40 F CB -0.451 38.534 39.000 -0.025 0.000 0.984 40 F HN 0.093 nan 8.300 nan 0.000 0.472 41 I N -0.089 120.590 120.570 0.182 0.000 2.113 41 I HA -0.377 3.797 4.170 0.006 0.000 0.242 41 I C 2.272 178.413 176.117 0.040 0.000 1.064 41 I CA 1.986 63.342 61.300 0.093 0.000 1.320 41 I CB -0.540 37.503 38.000 0.072 0.000 1.028 41 I HN 0.134 nan 8.210 nan 0.000 0.406 42 D N 0.947 121.364 120.400 0.028 0.000 2.087 42 D HA -0.218 4.425 4.640 0.006 0.000 0.192 42 D C 2.044 178.316 176.300 -0.048 0.000 0.993 42 D CA 1.239 55.240 54.000 0.002 0.000 0.828 42 D CB -0.208 40.598 40.800 0.009 0.000 0.968 42 D HN 0.135 nan 8.370 nan 0.000 0.448 43 L N 0.546 121.701 121.223 -0.113 0.000 2.137 43 L HA -0.234 4.110 4.340 0.006 0.000 0.213 43 L C 2.305 179.073 176.870 -0.170 0.000 1.085 43 L CA 2.529 57.236 54.840 -0.221 0.000 0.760 43 L CB -0.996 40.786 42.059 -0.461 0.000 0.893 43 L HN 0.246 nan 8.230 nan 0.000 0.434 44 S N -1.302 114.336 115.700 -0.103 0.000 2.355 44 S HA -0.159 4.315 4.470 0.006 0.000 0.222 44 S C 1.962 176.509 174.600 -0.089 0.000 1.031 44 S CA 1.300 59.463 58.200 -0.061 0.000 0.993 44 S CB -0.904 62.294 63.200 -0.004 0.000 0.859 44 S HN 0.404 nan 8.310 nan 0.000 0.453 45 L N 1.420 122.607 121.223 -0.061 0.000 2.083 45 L HA -0.012 4.332 4.340 0.006 0.000 0.209 45 L C 2.530 179.329 176.870 -0.119 0.000 1.083 45 L CA 0.956 55.760 54.840 -0.060 0.000 0.752 45 L CB -0.725 41.340 42.059 0.011 0.000 0.899 45 L HN 0.290 nan 8.230 nan 0.000 0.433 46 I N -0.429 120.068 120.570 -0.122 0.000 2.226 46 I HA -0.256 3.918 4.170 0.006 0.000 0.245 46 I C 2.429 178.350 176.117 -0.326 0.000 1.100 46 I CA 1.713 62.881 61.300 -0.221 0.000 1.374 46 I CB -1.799 36.117 38.000 -0.139 0.000 1.057 46 I HN 0.315 nan 8.210 nan 0.000 0.413 47 T N 0.845 115.287 114.554 -0.187 0.000 2.746 47 T HA -0.140 4.214 4.350 0.006 0.000 0.267 47 T C 1.985 176.479 174.700 -0.342 0.000 1.039 47 T CA 0.985 62.987 62.100 -0.164 0.000 1.142 47 T CB -0.081 68.772 68.868 -0.025 0.000 0.866 47 T HN 0.144 nan 8.240 nan 0.000 0.444 48 K N 0.900 121.019 120.400 -0.468 0.000 2.097 48 K HA -0.049 4.275 4.320 0.006 0.000 0.206 48 K C 2.486 178.551 176.600 -0.892 0.000 1.049 48 K CA 1.158 56.903 56.287 -0.903 0.000 0.933 48 K CB -0.406 31.443 32.500 -1.085 0.000 0.717 48 K HN 0.297 nan 8.250 nan 0.000 0.442 49 Q N 0.782 120.328 119.800 -0.424 0.000 2.030 49 Q HA -0.093 4.251 4.340 0.006 0.000 0.204 49 Q C 1.870 177.801 176.000 -0.115 0.000 0.986 49 Q CA 2.295 58.048 55.803 -0.082 0.000 0.843 49 Q CB -0.499 28.187 28.738 -0.087 0.000 0.904 49 Q HN 0.234 nan 8.270 nan 0.000 0.420 50 A N -0.351 122.267 122.820 -0.337 0.000 1.851 50 A HA -0.267 4.056 4.320 0.006 0.000 0.216 50 A C 2.045 179.453 177.584 -0.294 0.000 1.195 50 A CA 2.060 53.879 52.037 -0.364 0.000 0.622 50 A CB -1.414 17.426 19.000 -0.267 0.000 0.831 50 A HN 0.746 nan 8.150 nan 0.000 0.444 51 H N -1.361 117.499 119.070 -0.350 0.000 2.260 51 H HA -0.269 4.290 4.556 0.005 0.000 0.288 51 H C 1.904 177.252 175.328 0.035 0.000 1.094 51 H CA 2.879 58.745 56.048 -0.303 0.000 1.197 51 H CB -0.393 29.006 29.762 -0.605 0.000 1.346 51 H HN 0.625 nan 8.280 nan 0.000 0.486 52 W N 0.747 122.048 121.300 0.001 0.000 2.354 52 W HA -0.064 4.598 4.660 0.004 0.000 0.315 52 W C 0.992 177.531 176.519 0.033 0.000 1.206 52 W CA 1.008 58.360 57.345 0.011 0.000 1.290 52 W CB -0.915 28.590 29.460 0.075 0.000 1.152 52 W HN 0.325 nan 8.180 nan 0.000 0.489 53 N N 0.743 119.604 118.700 0.268 0.000 2.994 53 N HA 0.112 4.856 4.740 0.006 0.000 0.306 53 N C -0.255 175.351 175.510 0.159 0.000 1.348 53 N CA 0.234 53.421 53.050 0.229 0.000 1.109 53 N CB -0.354 38.291 38.487 0.263 0.000 1.415 53 N HN 0.205 nan 8.380 nan 0.000 0.529 54 M N -1.331 118.349 119.600 0.135 0.000 2.327 54 M HA 0.559 5.043 4.480 0.006 0.000 0.298 54 M C -0.842 175.576 176.300 0.196 0.000 1.065 54 M CA -0.738 54.670 55.300 0.180 0.000 0.916 54 M CB 2.567 35.211 32.600 0.072 0.000 1.630 54 M HN -0.210 nan 8.290 nan 0.000 0.442 55 R N 1.398 121.990 120.500 0.153 0.000 2.912 55 R HA 1.010 5.354 4.340 0.006 0.000 0.262 55 R C -0.204 176.138 176.300 0.069 0.000 1.057 55 R CA -0.403 55.676 56.100 -0.035 0.000 0.981 55 R CB 2.317 32.563 30.300 -0.091 0.000 1.201 55 R HN 1.132 nan 8.270 nan 0.000 0.484 56 G N -0.078 108.732 108.800 0.016 0.000 2.318 56 G HA2 0.197 4.160 3.960 0.006 0.000 0.367 56 G HA3 0.197 4.160 3.960 0.006 0.000 0.367 56 G C -1.415 173.540 174.900 0.092 0.000 1.260 56 G CA -0.544 44.593 45.100 0.061 0.000 1.055 56 G HN 0.723 nan 8.290 nan 0.000 0.484 57 A N -0.454 122.412 122.820 0.077 0.000 2.388 57 A HA 0.625 4.949 4.320 0.006 0.000 0.257 57 A C 1.162 178.795 177.584 0.081 0.000 1.095 57 A CA 1.416 53.494 52.037 0.068 0.000 0.791 57 A CB 0.134 19.158 19.000 0.039 0.000 1.029 57 A HN 2.527 nan 8.150 nan 0.000 0.489 58 N N -0.408 118.331 118.700 0.065 0.000 2.741 58 N HA -0.261 4.483 4.740 0.006 0.000 0.251 58 N C 0.131 175.660 175.510 0.032 0.000 1.112 58 N CA 1.520 54.585 53.050 0.025 0.000 0.750 58 N CB -1.929 36.552 38.487 -0.011 0.000 1.119 58 N HN 0.826 nan 8.380 nan 0.000 0.561 59 F N 0.507 120.443 119.950 -0.023 0.000 2.026 59 F HA -0.158 4.372 4.527 0.005 0.000 0.296 59 F C 2.092 177.887 175.800 -0.009 0.000 1.133 59 F CA 1.950 59.938 58.000 -0.020 0.000 1.188 59 F CB -0.706 38.268 39.000 -0.043 0.000 0.968 59 F HN 0.178 nan 8.300 nan 0.000 0.476 60 I N 1.394 121.628 120.570 -0.559 0.000 2.113 60 I HA -0.303 3.871 4.170 0.006 0.000 0.242 60 I C 2.514 178.394 176.117 -0.396 0.000 1.064 60 I CA 1.809 62.722 61.300 -0.645 0.000 1.320 60 I CB -1.329 36.591 38.000 -0.133 0.000 1.028 60 I HN 0.348 nan 8.210 nan 0.000 0.406 61 A N -0.610 122.064 122.820 -0.243 0.000 1.865 61 A HA -0.198 4.126 4.320 0.006 0.000 0.217 61 A C 2.415 179.844 177.584 -0.258 0.000 1.191 61 A CA 2.493 54.403 52.037 -0.212 0.000 0.623 61 A CB -1.343 17.557 19.000 -0.166 0.000 0.826 61 A HN 0.343 nan 8.150 nan 0.000 0.444 62 V N -0.289 119.476 119.914 -0.249 0.000 2.358 62 V HA -0.247 3.876 4.120 0.006 0.000 0.246 62 V C 2.479 178.409 176.094 -0.273 0.000 1.047 62 V CA 2.028 64.183 62.300 -0.243 0.000 1.035 62 V CB -0.987 30.750 31.823 -0.144 0.000 0.658 62 V HN 0.808 nan 8.190 nan 0.000 0.452 63 H N 0.714 119.508 119.070 -0.461 0.000 2.319 63 H HA -0.215 4.344 4.556 0.005 0.000 0.297 63 H C 2.290 177.505 175.328 -0.189 0.000 1.097 63 H CA 2.431 58.212 56.048 -0.444 0.000 1.285 63 H CB 0.210 29.343 29.762 -1.048 0.000 1.368 63 H HN 0.579 nan 8.280 nan 0.000 0.495 64 E N 0.307 120.337 120.200 -0.283 0.000 2.046 64 E HA -0.158 4.195 4.350 0.006 0.000 0.190 64 E C 2.566 178.928 176.600 -0.396 0.000 0.982 64 E CA 0.725 56.956 56.400 -0.282 0.000 0.800 64 E CB -0.172 29.417 29.700 -0.185 0.000 0.756 64 E HN 0.457 nan 8.360 nan 0.000 0.449 65 M N 0.978 120.320 119.600 -0.431 0.000 2.089 65 M HA -0.252 4.232 4.480 0.006 0.000 0.257 65 M C 1.963 177.645 176.300 -1.030 0.000 1.071 65 M CA 1.493 56.413 55.300 -0.633 0.000 1.096 65 M CB -0.044 32.210 32.600 -0.577 0.000 1.330 65 M HN 0.092 nan 8.290 nan 0.000 0.403 66 L N 0.935 121.671 121.223 -0.811 0.000 2.012 66 L HA -0.265 4.079 4.340 0.006 0.000 0.210 66 L C 2.308 178.783 176.870 -0.658 0.000 1.073 66 L CA 2.042 56.430 54.840 -0.752 0.000 0.748 66 L CB -1.546 40.270 42.059 -0.405 0.000 0.891 66 L HN 0.417 nan 8.230 nan 0.000 0.431 67 D N -0.611 119.390 120.400 -0.664 0.000 2.133 67 D HA -0.187 4.457 4.640 0.006 0.000 0.195 67 D C 2.079 178.136 176.300 -0.404 0.000 0.997 67 D CA 1.454 55.083 54.000 -0.619 0.000 0.840 67 D CB -0.047 40.388 40.800 -0.608 0.000 0.947 67 D HN 0.398 nan 8.370 nan 0.000 0.452 68 G N -0.186 108.353 108.800 -0.435 0.000 2.440 68 G HA2 -0.267 3.697 3.960 0.006 0.000 0.218 68 G HA3 -0.267 3.697 3.960 0.006 0.000 0.218 68 G C 1.491 176.295 174.900 -0.160 0.000 1.154 68 G CA 0.518 45.446 45.100 -0.287 0.000 0.767 68 G HN 0.194 nan 8.290 nan 0.000 0.552 69 F N 0.867 120.567 119.950 -0.418 0.000 2.075 69 F HA 0.040 4.571 4.527 0.006 0.000 0.297 69 F C 2.633 178.358 175.800 -0.124 0.000 1.113 69 F CA 0.904 58.596 58.000 -0.513 0.000 1.218 69 F CB -1.185 37.476 39.000 -0.565 0.000 0.984 69 F HN 0.067 nan 8.300 nan 0.000 0.472 70 R N 0.266 120.789 120.500 0.039 0.000 2.134 70 R HA -0.223 4.120 4.340 0.006 0.000 0.248 70 R C 1.997 178.318 176.300 0.035 0.000 1.143 70 R CA 2.479 58.577 56.100 -0.004 0.000 0.957 70 R CB -0.730 29.474 30.300 -0.162 0.000 0.867 70 R HN 0.292 nan 8.270 nan 0.000 0.441 71 T N 0.485 115.043 114.554 0.006 0.000 2.708 71 T HA -0.114 4.239 4.350 0.006 0.000 0.266 71 T C 1.863 176.619 174.700 0.094 0.000 1.037 71 T CA 1.462 63.578 62.100 0.027 0.000 1.146 71 T CB -0.354 68.512 68.868 -0.003 0.000 0.865 71 T HN 0.484 nan 8.240 nan 0.000 0.435 72 A N 1.374 124.307 122.820 0.189 0.000 1.883 72 A HA -0.034 4.289 4.320 0.006 0.000 0.217 72 A C 2.210 179.992 177.584 0.329 0.000 1.186 72 A CA 1.209 53.417 52.037 0.285 0.000 0.624 72 A CB -0.897 18.471 19.000 0.613 0.000 0.822 72 A HN 0.312 nan 8.150 nan 0.000 0.444 73 L N 0.261 121.718 121.223 0.390 0.000 1.956 73 L HA -0.232 4.112 4.340 0.006 0.000 0.216 73 L C 2.468 179.525 176.870 0.310 0.000 1.073 73 L CA 1.734 56.811 54.840 0.395 0.000 0.762 73 L CB -0.862 41.338 42.059 0.235 0.000 0.889 73 L HN 0.380 nan 8.230 nan 0.000 0.433 74 I N -1.152 119.520 120.570 0.171 0.000 2.185 74 I HA -0.433 3.741 4.170 0.006 0.000 0.246 74 I C 2.862 179.014 176.117 0.059 0.000 1.088 74 I CA 1.600 62.961 61.300 0.102 0.000 1.347 74 I CB -1.739 36.292 38.000 0.052 0.000 1.041 74 I HN 0.498 nan 8.210 nan 0.000 0.415 75 C N 1.278 120.586 119.300 0.013 0.000 2.418 75 C HA -0.233 4.231 4.460 0.006 0.000 0.280 75 C C 2.937 177.857 174.990 -0.117 0.000 1.223 75 C CA 1.204 60.166 59.018 -0.092 0.000 1.736 75 C CB -1.174 26.450 27.740 -0.193 0.000 2.056 75 C HN 0.482 nan 8.230 nan 0.000 0.459 76 H N 0.426 119.516 119.070 0.032 0.000 2.265 76 H HA -0.171 4.389 4.556 0.007 0.000 0.295 76 H C 2.325 177.546 175.328 -0.179 0.000 1.084 76 H CA 2.067 58.075 56.048 -0.068 0.000 1.261 76 H CB -1.315 28.430 29.762 -0.029 0.000 1.360 76 H HN 0.615 nan 8.280 nan 0.000 0.487 77 L N 0.544 121.757 121.223 -0.017 0.000 2.040 77 L HA -0.335 4.009 4.340 0.006 0.000 0.228 77 L C 2.605 179.424 176.870 -0.086 0.000 1.092 77 L CA 2.273 57.050 54.840 -0.105 0.000 0.805 77 L CB -0.565 41.557 42.059 0.105 0.000 0.905 77 L HN 0.290 nan 8.230 nan 0.000 0.443 78 A N -1.266 121.533 122.820 -0.036 0.000 1.930 78 A HA -0.183 4.141 4.320 0.006 0.000 0.217 78 A C 2.168 179.721 177.584 -0.053 0.000 1.175 78 A CA 2.134 54.149 52.037 -0.037 0.000 0.627 78 A CB -1.043 17.944 19.000 -0.023 0.000 0.815 78 A HN 0.611 nan 8.150 nan 0.000 0.443 79 T N 0.284 114.801 114.554 -0.061 0.000 2.720 79 T HA -0.176 4.178 4.350 0.006 0.000 0.268 79 T C 1.941 176.599 174.700 -0.070 0.000 1.037 79 T CA 1.863 63.929 62.100 -0.058 0.000 1.144 79 T CB -0.335 68.505 68.868 -0.046 0.000 0.864 79 T HN 0.476 nan 8.240 nan 0.000 0.444 80 M N 0.925 120.460 119.600 -0.107 0.000 2.077 80 M HA -0.013 4.471 4.480 0.006 0.000 0.261 80 M C 2.935 179.181 176.300 -0.090 0.000 1.070 80 M CA 1.573 56.798 55.300 -0.125 0.000 1.125 80 M CB -0.606 31.865 32.600 -0.216 0.000 1.339 80 M HN 0.299 nan 8.290 nan 0.000 0.409 81 A N 0.788 123.559 122.820 -0.082 0.000 1.903 81 A HA -0.240 4.084 4.320 0.006 0.000 0.219 81 A C 1.955 179.513 177.584 -0.044 0.000 1.191 81 A CA 2.188 54.193 52.037 -0.054 0.000 0.638 81 A CB -0.927 18.049 19.000 -0.039 0.000 0.823 81 A HN 0.593 nan 8.150 nan 0.000 0.451 82 E N -1.208 118.966 120.200 -0.043 0.000 2.077 82 E HA -0.241 4.113 4.350 0.006 0.000 0.193 82 E C 2.293 178.870 176.600 -0.039 0.000 0.989 82 E CA 1.196 57.574 56.400 -0.037 0.000 0.800 82 E CB -0.214 29.465 29.700 -0.035 0.000 0.746 82 E HN 0.455 nan 8.360 nan 0.000 0.452 83 R N 1.553 122.026 120.500 -0.045 0.000 2.094 83 R HA -0.184 4.159 4.340 0.006 0.000 0.239 83 R C 2.080 178.355 176.300 -0.042 0.000 1.137 83 R CA 1.988 58.061 56.100 -0.045 0.000 0.943 83 R CB -1.035 29.234 30.300 -0.051 0.000 0.850 83 R HN 0.172 nan 8.270 nan 0.000 0.433 84 A N -0.242 122.552 122.820 -0.042 0.000 1.859 84 A HA -0.182 4.142 4.320 0.006 0.000 0.217 84 A C 2.418 179.983 177.584 -0.031 0.000 1.198 84 A CA 2.353 54.369 52.037 -0.036 0.000 0.629 84 A CB -1.140 17.840 19.000 -0.034 0.000 0.830 84 A HN 0.200 nan 8.150 nan 0.000 0.446 85 V N 0.140 120.036 119.914 -0.030 0.000 2.380 85 V HA -0.380 3.743 4.120 0.006 0.000 0.251 85 V C 2.608 178.682 176.094 -0.033 0.000 1.063 85 V CA 2.435 64.719 62.300 -0.027 0.000 1.055 85 V CB -1.149 30.659 31.823 -0.024 0.000 0.657 85 V HN 0.676 nan 8.190 nan 0.000 0.455 86 Q N -0.462 119.315 119.800 -0.038 0.000 2.167 86 Q HA -0.049 4.295 4.340 0.006 0.000 0.202 86 Q C 1.900 177.869 176.000 -0.052 0.000 0.970 86 Q CA 1.099 56.875 55.803 -0.046 0.000 0.855 86 Q CB -0.154 28.558 28.738 -0.043 0.000 0.911 86 Q HN 0.548 nan 8.270 nan 0.000 0.438 87 L N -0.483 120.714 121.223 -0.043 0.000 2.627 87 L HA 0.150 4.494 4.340 0.006 0.000 0.232 87 L C 1.000 177.849 176.870 -0.035 0.000 1.150 87 L CA 0.385 55.201 54.840 -0.040 0.000 0.917 87 L CB -0.163 41.877 42.059 -0.033 0.000 1.104 87 L HN 0.459 nan 8.230 nan 0.000 0.445 88 G N -0.550 108.228 108.800 -0.036 0.000 2.195 88 G HA2 -0.238 3.726 3.960 0.006 0.000 0.246 88 G HA3 -0.238 3.726 3.960 0.006 0.000 0.246 88 G C 0.653 175.546 174.900 -0.011 0.000 0.984 88 G CA -0.131 44.956 45.100 -0.023 0.000 0.633 88 G HN 0.512 nan 8.290 nan 0.000 0.525 89 G N -1.092 107.699 108.800 -0.015 0.000 2.570 89 G HA2 0.557 4.521 3.960 0.006 0.000 0.276 89 G HA3 0.557 4.521 3.960 0.006 0.000 0.276 89 G C -0.368 174.527 174.900 -0.009 0.000 1.346 89 G CA 0.299 45.393 45.100 -0.011 0.000 1.034 89 G HN 1.054 nan 8.290 nan 0.000 0.512 90 V N 0.571 120.480 119.914 -0.007 0.000 2.419 90 V HA 0.543 4.667 4.120 0.006 0.000 0.287 90 V C 0.521 176.611 176.094 -0.007 0.000 1.017 90 V CA -0.747 61.549 62.300 -0.005 0.000 0.844 90 V CB 0.944 32.767 31.823 -0.000 0.000 1.011 90 V HN 1.079 nan 8.190 nan 0.000 0.429 91 A N 6.860 129.674 122.820 -0.010 0.000 2.524 91 A HA 0.564 4.887 4.320 0.006 0.000 0.250 91 A C -0.279 177.303 177.584 -0.003 0.000 1.078 91 A CA 0.246 52.277 52.037 -0.011 0.000 0.761 91 A CB -0.106 18.886 19.000 -0.014 0.000 1.012 91 A HN 0.806 nan 8.150 nan 0.000 0.500 92 L N 3.001 124.223 121.223 -0.001 0.000 2.280 92 L HA 0.632 4.975 4.340 0.006 0.000 0.287 92 L C 0.894 177.770 176.870 0.010 0.000 1.023 92 L CA -0.118 54.725 54.840 0.006 0.000 0.819 92 L CB 1.811 43.874 42.059 0.007 0.000 1.212 92 L HN 0.837 nan 8.230 nan 0.000 0.420 93 G N 0.806 109.614 108.800 0.014 0.000 5.302 93 G HA2 0.162 4.125 3.960 0.006 0.000 0.223 93 G HA3 0.162 4.125 3.960 0.006 0.000 0.223 93 G C 0.074 174.988 174.900 0.024 0.000 0.832 93 G CA -0.110 45.002 45.100 0.020 0.000 0.714 93 G HN 0.518 nan 8.290 nan 0.000 0.444 94 T N -2.831 111.736 114.554 0.022 0.000 2.918 94 T HA 0.424 4.778 4.350 0.006 0.000 0.283 94 T C 1.647 176.364 174.700 0.028 0.000 1.001 94 T CA 0.387 62.501 62.100 0.024 0.000 1.041 94 T CB 1.701 70.581 68.868 0.020 0.000 1.028 94 T HN -0.104 nan 8.240 nan 0.000 0.511 95 T N 1.923 116.495 114.554 0.030 0.000 2.624 95 T HA -0.223 4.131 4.350 0.006 0.000 0.268 95 T C 2.286 177.004 174.700 0.031 0.000 1.041 95 T CA 1.934 64.054 62.100 0.034 0.000 1.159 95 T CB -0.438 68.452 68.868 0.036 0.000 0.863 95 T HN 0.788 nan 8.240 nan 0.000 0.434 96 Q N 1.177 120.993 119.800 0.027 0.000 2.029 96 Q HA -0.120 4.224 4.340 0.006 0.000 0.209 96 Q C 2.538 178.552 176.000 0.023 0.000 0.999 96 Q CA 1.493 57.311 55.803 0.024 0.000 0.857 96 Q CB -1.580 27.171 28.738 0.021 0.000 0.926 96 Q HN 0.471 nan 8.270 nan 0.000 0.415 97 V N 1.682 121.609 119.914 0.022 0.000 2.392 97 V HA -0.239 3.885 4.120 0.006 0.000 0.249 97 V C 2.551 178.660 176.094 0.024 0.000 1.059 97 V CA 1.450 63.763 62.300 0.021 0.000 1.051 97 V CB -0.592 31.242 31.823 0.019 0.000 0.658 97 V HN 0.236 nan 8.190 nan 0.000 0.455 98 I N 0.791 121.378 120.570 0.028 0.000 2.110 98 I HA -0.218 3.956 4.170 0.006 0.000 0.236 98 I C 2.501 178.637 176.117 0.032 0.000 1.068 98 I CA 1.814 63.133 61.300 0.032 0.000 1.333 98 I CB -1.772 36.250 38.000 0.036 0.000 1.054 98 I HN 0.445 nan 8.210 nan 0.000 0.402 99 N N 0.885 119.605 118.700 0.033 0.000 2.184 99 N HA -0.220 4.524 4.740 0.006 0.000 0.190 99 N C 1.932 177.460 175.510 0.029 0.000 1.011 99 N CA 1.947 55.017 53.050 0.034 0.000 0.867 99 N CB 0.125 38.633 38.487 0.035 0.000 0.993 99 N HN 0.372 nan 8.380 nan 0.000 0.433 100 S N 0.485 116.200 115.700 0.026 0.000 2.326 100 S HA 0.009 4.483 4.470 0.006 0.000 0.211 100 S C 1.509 176.122 174.600 0.021 0.000 1.031 100 S CA 0.892 59.105 58.200 0.022 0.000 0.985 100 S CB -0.088 63.124 63.200 0.019 0.000 0.961 100 S HN 0.383 nan 8.310 nan 0.000 0.436 101 K N 1.265 121.677 120.400 0.021 0.000 2.487 101 K HA 0.099 4.423 4.320 0.006 0.000 0.192 101 K C 0.427 177.040 176.600 0.022 0.000 1.027 101 K CA 0.046 56.345 56.287 0.020 0.000 1.054 101 K CB -0.122 32.389 32.500 0.019 0.000 0.824 101 K HN 0.353 nan 8.250 nan 0.000 0.510 102 T N 3.313 117.882 114.554 0.025 0.000 2.793 102 T HA 0.055 4.409 4.350 0.006 0.000 0.289 102 T C -1.567 173.146 174.700 0.023 0.000 0.956 102 T CA -1.405 60.711 62.100 0.026 0.000 1.177 102 T CB 0.633 69.519 68.868 0.030 0.000 0.897 102 T HN 0.081 nan 8.240 nan 0.000 0.533 103 P HA 0.212 nan 4.420 nan 0.000 0.255 103 P C -0.366 176.943 177.300 0.015 0.000 1.357 103 P CA 0.036 63.145 63.100 0.015 0.000 0.839 103 P CB 0.070 31.778 31.700 0.013 0.000 1.356 104 L N -0.010 121.225 121.223 0.019 0.000 2.329 104 L HA 0.415 4.759 4.340 0.006 0.000 0.279 104 L C 0.773 177.669 176.870 0.044 0.000 1.014 104 L CA -1.222 53.635 54.840 0.028 0.000 0.814 104 L CB 2.089 44.161 42.059 0.022 0.000 1.257 104 L HN -0.167 nan 8.230 nan 0.000 0.424 105 K N 1.804 122.232 120.400 0.048 0.000 2.469 105 K HA 0.043 4.367 4.320 0.006 0.000 0.274 105 K C 0.290 176.933 176.600 0.073 0.000 0.983 105 K CA -0.066 56.249 56.287 0.046 0.000 0.974 105 K CB 0.863 33.383 32.500 0.033 0.000 0.913 105 K HN 0.598 nan 8.250 nan 0.000 0.493 106 S N 2.757 118.494 115.700 0.062 0.000 2.568 106 S HA -0.059 4.415 4.470 0.006 0.000 0.282 106 S C -0.790 173.879 174.600 0.116 0.000 1.338 106 S CA -0.377 57.878 58.200 0.091 0.000 1.045 106 S CB 0.148 63.387 63.200 0.065 0.000 0.873 106 S HN 0.474 nan 8.310 nan 0.000 0.516 107 Y N 4.562 124.890 120.300 0.046 0.000 2.304 107 Y HA 0.393 4.947 4.550 0.007 0.000 0.328 107 Y C -2.026 173.903 175.900 0.049 0.000 1.123 107 Y CA -2.062 56.072 58.100 0.056 0.000 1.218 107 Y CB 0.680 39.190 38.460 0.083 0.000 1.207 107 Y HN 0.554 nan 8.280 nan 0.000 0.495 108 P HA -0.045 nan 4.420 nan 0.000 0.257 108 P C -0.508 176.760 177.300 -0.053 0.000 1.189 108 P CA 0.498 63.440 63.100 -0.264 0.000 0.780 108 P CB 0.325 31.753 31.700 -0.454 0.000 0.772 109 L N 3.092 124.329 121.223 0.025 0.000 2.688 109 L HA 0.103 4.447 4.340 0.006 0.000 0.234 109 L C 0.840 177.722 176.870 0.020 0.000 1.192 109 L CA 1.020 55.910 54.840 0.083 0.000 0.984 109 L CB -0.769 41.348 42.059 0.097 0.000 1.232 109 L HN 0.347 nan 8.230 nan 0.000 0.465 110 D N -2.289 118.076 120.400 -0.059 0.000 2.510 110 D HA 0.090 4.734 4.640 0.006 0.000 0.234 110 D C 0.690 176.861 176.300 -0.216 0.000 1.178 110 D CA -0.276 53.676 54.000 -0.080 0.000 0.816 110 D CB -0.025 40.766 40.800 -0.016 0.000 1.143 110 D HN 0.205 nan 8.370 nan 0.000 0.526 111 I N -1.532 118.867 120.570 -0.286 0.000 3.004 111 I HA 0.327 4.501 4.170 0.006 0.000 0.287 111 I C 0.555 176.392 176.117 -0.467 0.000 1.144 111 I CA -0.377 60.723 61.300 -0.334 0.000 1.353 111 I CB 0.682 38.403 38.000 -0.466 0.000 1.417 111 I HN -0.092 nan 8.210 nan 0.000 0.602 112 H N 0.588 119.689 119.070 0.052 0.000 2.636 112 H HA 0.133 4.693 4.556 0.006 0.000 0.202 112 H C 0.236 175.704 175.328 0.235 0.000 0.870 112 H CA -0.231 55.942 56.048 0.208 0.000 0.943 112 H CB 0.078 29.907 29.762 0.113 0.000 1.259 112 H HN 0.652 nan 8.280 nan 0.000 0.440 113 N N 2.562 121.400 118.700 0.230 0.000 2.412 113 N HA -0.058 4.686 4.740 0.006 0.000 0.258 113 N C 1.482 177.134 175.510 0.237 0.000 1.236 113 N CA 0.207 53.368 53.050 0.185 0.000 0.882 113 N CB 1.461 40.008 38.487 0.100 0.000 1.066 113 N HN -0.111 nan 8.380 nan 0.000 0.465 114 V N 3.976 124.028 119.914 0.231 0.000 2.223 114 V HA -0.346 3.778 4.120 0.006 0.000 0.253 114 V C 2.498 178.704 176.094 0.187 0.000 1.061 114 V CA 1.849 64.285 62.300 0.227 0.000 1.035 114 V CB -0.632 31.288 31.823 0.162 0.000 0.653 114 V HN 0.712 nan 8.190 nan 0.000 0.454 115 Q N -0.531 119.339 119.800 0.117 0.000 2.096 115 Q HA -0.278 4.065 4.340 0.006 0.000 0.208 115 Q C 2.052 178.098 176.000 0.077 0.000 0.993 115 Q CA 2.197 58.049 55.803 0.082 0.000 0.862 115 Q CB -0.867 27.904 28.738 0.054 0.000 0.915 115 Q HN 0.693 nan 8.270 nan 0.000 0.416 116 D N -0.328 120.103 120.400 0.051 0.000 2.106 116 D HA -0.169 4.474 4.640 0.006 0.000 0.191 116 D C 1.909 178.200 176.300 -0.014 0.000 0.997 116 D CA 1.144 55.128 54.000 -0.026 0.000 0.834 116 D CB -0.403 40.331 40.800 -0.112 0.000 0.956 116 D HN 0.402 nan 8.370 nan 0.000 0.448 117 H N -0.148 118.987 119.070 0.109 0.000 2.319 117 H HA -0.088 4.472 4.556 0.007 0.000 0.299 117 H C 2.324 177.752 175.328 0.166 0.000 1.092 117 H CA 0.713 56.880 56.048 0.197 0.000 1.302 117 H CB -0.328 29.560 29.762 0.211 0.000 1.373 117 H HN 0.095 nan 8.280 nan 0.000 0.497 118 L N 1.231 122.589 121.223 0.225 0.000 1.990 118 L HA -0.219 4.125 4.340 0.006 0.000 0.213 118 L C 2.534 179.477 176.870 0.122 0.000 1.072 118 L CA 1.705 56.625 54.840 0.133 0.000 0.755 118 L CB -0.615 41.494 42.059 0.083 0.000 0.889 118 L HN 0.129 nan 8.230 nan 0.000 0.432 119 K N -0.847 119.612 120.400 0.099 0.000 1.991 119 K HA -0.196 4.128 4.320 0.006 0.000 0.212 119 K C 2.082 178.741 176.600 0.098 0.000 1.049 119 K CA 1.507 57.839 56.287 0.075 0.000 0.932 119 K CB -0.243 32.280 32.500 0.039 0.000 0.717 119 K HN 0.245 nan 8.250 nan 0.000 0.441 120 E N 0.896 121.157 120.200 0.100 0.000 2.097 120 E HA -0.201 4.153 4.350 0.006 0.000 0.196 120 E C 2.149 178.925 176.600 0.293 0.000 1.000 120 E CA 1.193 57.669 56.400 0.127 0.000 0.804 120 E CB -0.232 29.463 29.700 -0.008 0.000 0.740 120 E HN 0.313 nan 8.360 nan 0.000 0.454 121 L N 0.341 121.774 121.223 0.350 0.000 2.027 121 L HA -0.144 4.200 4.340 0.006 0.000 0.206 121 L C 2.631 179.671 176.870 0.283 0.000 1.074 121 L CA 1.039 56.083 54.840 0.340 0.000 0.745 121 L CB -0.607 41.575 42.059 0.205 0.000 0.898 121 L HN 0.059 nan 8.230 nan 0.000 0.433 122 A N 0.208 123.128 122.820 0.166 0.000 1.903 122 A HA -0.291 4.033 4.320 0.006 0.000 0.219 122 A C 1.900 179.583 177.584 0.165 0.000 1.191 122 A CA 2.342 54.461 52.037 0.136 0.000 0.638 122 A CB -0.658 18.401 19.000 0.097 0.000 0.823 122 A HN 0.388 nan 8.150 nan 0.000 0.451 123 D N -0.477 120.011 120.400 0.147 0.000 2.077 123 D HA -0.151 4.493 4.640 0.006 0.000 0.193 123 D C 2.284 178.661 176.300 0.127 0.000 0.989 123 D CA 1.483 55.553 54.000 0.116 0.000 0.831 123 D CB -0.424 40.429 40.800 0.089 0.000 0.979 123 D HN 0.433 nan 8.370 nan 0.000 0.449 124 R N -0.018 120.580 120.500 0.163 0.000 2.091 124 R HA -0.176 4.168 4.340 0.006 0.000 0.238 124 R C 2.432 178.769 176.300 0.061 0.000 1.136 124 R CA 0.907 57.075 56.100 0.114 0.000 0.959 124 R CB -1.108 29.281 30.300 0.148 0.000 0.856 124 R HN 0.352 nan 8.270 nan 0.000 0.437 125 Y N 1.486 121.792 120.300 0.010 0.000 2.181 125 Y HA -0.179 4.374 4.550 0.006 0.000 0.288 125 Y C 2.772 178.646 175.900 -0.043 0.000 1.146 125 Y CA 1.361 59.441 58.100 -0.033 0.000 1.164 125 Y CB -0.647 37.810 38.460 -0.005 0.000 0.982 125 Y HN 0.154 nan 8.280 nan 0.000 0.515 126 A N 0.331 123.239 122.820 0.145 0.000 1.865 126 A HA -0.215 4.109 4.320 0.006 0.000 0.217 126 A C 2.166 179.760 177.584 0.018 0.000 1.191 126 A CA 1.995 54.076 52.037 0.072 0.000 0.623 126 A CB -0.967 18.078 19.000 0.074 0.000 0.826 126 A HN 0.353 nan 8.150 nan 0.000 0.444 127 I N 0.090 120.667 120.570 0.012 0.000 2.087 127 I HA -0.241 3.933 4.170 0.006 0.000 0.240 127 I C 2.550 178.641 176.117 -0.044 0.000 1.054 127 I CA 1.643 62.937 61.300 -0.011 0.000 1.311 127 I CB -1.684 36.311 38.000 -0.008 0.000 1.024 127 I HN 0.179 nan 8.210 nan 0.000 0.402 128 V N 1.276 121.129 119.914 -0.101 0.000 2.358 128 V HA -0.203 3.921 4.120 0.006 0.000 0.246 128 V C 2.847 178.857 176.094 -0.140 0.000 1.047 128 V CA 1.605 63.807 62.300 -0.163 0.000 1.035 128 V CB -1.319 30.287 31.823 -0.362 0.000 0.658 128 V HN 0.472 nan 8.190 nan 0.000 0.452 129 A N 0.830 123.574 122.820 -0.127 0.000 1.883 129 A HA -0.247 4.077 4.320 0.006 0.000 0.217 129 A C 2.116 179.666 177.584 -0.057 0.000 1.186 129 A CA 2.227 54.208 52.037 -0.094 0.000 0.624 129 A CB -0.650 18.324 19.000 -0.043 0.000 0.822 129 A HN 0.609 nan 8.150 nan 0.000 0.444 130 N N -0.004 118.675 118.700 -0.036 0.000 2.135 130 N HA -0.134 4.609 4.740 0.006 0.000 0.186 130 N C 1.537 177.035 175.510 -0.019 0.000 1.027 130 N CA 1.486 54.522 53.050 -0.023 0.000 0.849 130 N CB -0.574 37.906 38.487 -0.012 0.000 1.002 130 N HN 0.551 nan 8.380 nan 0.000 0.425 131 D N 1.163 121.554 120.400 -0.015 0.000 2.092 131 D HA -0.118 4.526 4.640 0.006 0.000 0.193 131 D C 1.938 178.241 176.300 0.005 0.000 0.994 131 D CA 0.631 54.629 54.000 -0.003 0.000 0.828 131 D CB -0.301 40.501 40.800 0.004 0.000 0.963 131 D HN 0.007 nan 8.370 nan 0.000 0.450 132 V N 0.584 120.509 119.914 0.018 0.000 2.343 132 V HA -0.189 3.935 4.120 0.006 0.000 0.247 132 V C 2.671 178.760 176.094 -0.008 0.000 1.051 132 V CA 2.370 64.690 62.300 0.033 0.000 1.036 132 V CB -0.471 31.412 31.823 0.101 0.000 0.654 132 V HN 0.189 nan 8.190 nan 0.000 0.451 133 R N -0.459 120.026 120.500 -0.025 0.000 2.117 133 R HA -0.234 4.110 4.340 0.006 0.000 0.243 133 R C 2.275 178.558 176.300 -0.030 0.000 1.143 133 R CA 2.045 58.122 56.100 -0.038 0.000 0.968 133 R CB -0.171 30.103 30.300 -0.043 0.000 0.863 133 R HN 0.374 nan 8.270 nan 0.000 0.444 134 K N 0.163 120.551 120.400 -0.021 0.000 2.031 134 K HA 0.087 4.411 4.320 0.006 0.000 0.205 134 K C 1.867 178.457 176.600 -0.017 0.000 1.049 134 K CA 1.430 57.707 56.287 -0.018 0.000 0.939 134 K CB -0.560 31.933 32.500 -0.013 0.000 0.717 134 K HN 0.268 nan 8.250 nan 0.000 0.438 135 A N 1.158 123.970 122.820 -0.014 0.000 2.054 135 A HA -0.215 4.109 4.320 0.006 0.000 0.223 135 A C 2.041 179.611 177.584 -0.023 0.000 1.169 135 A CA 1.623 53.651 52.037 -0.015 0.000 0.655 135 A CB -1.034 17.959 19.000 -0.011 0.000 0.812 135 A HN 0.306 nan 8.150 nan 0.000 0.462 136 I N -0.650 119.903 120.570 -0.027 0.000 2.423 136 I HA -0.220 3.954 4.170 0.006 0.000 0.254 136 I C 2.538 178.639 176.117 -0.027 0.000 1.151 136 I CA 0.952 62.233 61.300 -0.032 0.000 1.421 136 I CB -0.685 37.293 38.000 -0.037 0.000 1.079 136 I HN 0.411 nan 8.210 nan 0.000 0.431 137 G N 0.988 109.774 108.800 -0.023 0.000 2.454 137 G HA2 -0.186 3.778 3.960 0.006 0.000 0.214 137 G HA3 -0.186 3.778 3.960 0.006 0.000 0.214 137 G C 1.387 176.276 174.900 -0.018 0.000 1.217 137 G CA 0.301 45.389 45.100 -0.020 0.000 0.799 137 G HN 0.430 nan 8.290 nan 0.000 0.538 138 E N 1.039 121.229 120.200 -0.017 0.000 2.333 138 E HA 0.013 4.367 4.350 0.006 0.000 0.200 138 E C 1.447 178.037 176.600 -0.018 0.000 1.010 138 E CA 0.197 56.588 56.400 -0.015 0.000 0.841 138 E CB -0.185 29.507 29.700 -0.013 0.000 0.757 138 E HN 0.368 nan 8.360 nan 0.000 0.508 139 A N 1.763 124.570 122.820 -0.021 0.000 2.473 139 A HA -0.028 4.296 4.320 0.006 0.000 0.282 139 A C 0.830 178.401 177.584 -0.021 0.000 1.163 139 A CA 0.123 52.146 52.037 -0.024 0.000 0.827 139 A CB 0.122 19.105 19.000 -0.029 0.000 1.098 139 A HN 0.096 nan 8.150 nan 0.000 0.515 140 K N 1.574 121.962 120.400 -0.019 0.000 2.007 140 K HA -0.073 4.251 4.320 0.006 0.000 0.206 140 K C 0.429 177.018 176.600 -0.018 0.000 1.047 140 K CA 0.974 57.250 56.287 -0.017 0.000 0.937 140 K CB -0.053 32.438 32.500 -0.015 0.000 0.718 140 K HN 0.784 nan 8.250 nan 0.000 0.438 141 D N 1.510 121.898 120.400 -0.020 0.000 2.383 141 D HA -0.043 4.601 4.640 0.006 0.000 0.252 141 D C 0.419 176.705 176.300 -0.023 0.000 1.166 141 D CA 0.100 54.087 54.000 -0.021 0.000 0.879 141 D CB 0.723 41.509 40.800 -0.024 0.000 1.164 141 D HN 0.033 nan 8.370 nan 0.000 0.462 142 D N 3.410 123.797 120.400 -0.021 0.000 2.106 142 D HA -0.192 4.451 4.640 0.006 0.000 0.191 142 D C 1.018 177.304 176.300 -0.024 0.000 0.997 142 D CA 1.177 55.164 54.000 -0.021 0.000 0.834 142 D CB 0.071 40.860 40.800 -0.019 0.000 0.956 142 D HN 0.551 nan 8.370 nan 0.000 0.448 143 D N 0.461 120.846 120.400 -0.024 0.000 2.103 143 D HA -0.129 4.515 4.640 0.006 0.000 0.190 143 D C 2.131 178.413 176.300 -0.030 0.000 0.997 143 D CA 1.565 55.550 54.000 -0.026 0.000 0.833 143 D CB -0.854 39.930 40.800 -0.026 0.000 0.961 143 D HN 0.143 nan 8.370 nan 0.000 0.447 144 T N 0.777 115.311 114.554 -0.033 0.000 2.778 144 T HA -0.186 4.168 4.350 0.006 0.000 0.269 144 T C 1.918 176.593 174.700 -0.042 0.000 1.050 144 T CA 1.631 63.707 62.100 -0.040 0.000 1.137 144 T CB -0.364 68.480 68.868 -0.039 0.000 0.860 144 T HN 0.250 nan 8.240 nan 0.000 0.468 145 A N 1.562 124.360 122.820 -0.036 0.000 1.858 145 A HA -0.145 4.178 4.320 0.006 0.000 0.216 145 A C 2.072 179.633 177.584 -0.038 0.000 1.190 145 A CA 2.109 54.124 52.037 -0.036 0.000 0.617 145 A CB -1.066 17.916 19.000 -0.030 0.000 0.827 145 A HN 0.542 nan 8.150 nan 0.000 0.443 146 D N -0.193 120.187 120.400 -0.032 0.000 2.127 146 D HA -0.200 4.444 4.640 0.006 0.000 0.190 146 D C 1.761 178.043 176.300 -0.030 0.000 1.000 146 D CA 2.054 56.037 54.000 -0.028 0.000 0.839 146 D CB -0.261 40.526 40.800 -0.021 0.000 0.955 146 D HN 0.460 nan 8.370 nan 0.000 0.446 147 I N -0.016 120.536 120.570 -0.030 0.000 2.143 147 I HA -0.341 3.833 4.170 0.006 0.000 0.245 147 I C 2.406 178.492 176.117 -0.053 0.000 1.068 147 I CA 1.079 62.362 61.300 -0.028 0.000 1.326 147 I CB -0.449 37.525 38.000 -0.044 0.000 1.028 147 I HN 0.223 nan 8.210 nan 0.000 0.412 148 L N -0.284 120.896 121.223 -0.072 0.000 2.093 148 L HA -0.155 4.188 4.340 0.006 0.000 0.208 148 L C 2.621 179.437 176.870 -0.091 0.000 1.085 148 L CA 1.396 56.180 54.840 -0.093 0.000 0.755 148 L CB -0.881 41.134 42.059 -0.073 0.000 0.904 148 L HN 0.231 nan 8.230 nan 0.000 0.435 149 T N 0.053 114.566 114.554 -0.069 0.000 2.720 149 T HA -0.209 4.145 4.350 0.006 0.000 0.268 149 T C 2.046 176.693 174.700 -0.089 0.000 1.037 149 T CA 1.436 63.494 62.100 -0.070 0.000 1.144 149 T CB -0.274 68.564 68.868 -0.050 0.000 0.864 149 T HN 0.449 nan 8.240 nan 0.000 0.444 150 A N 1.483 124.262 122.820 -0.068 0.000 1.877 150 A HA 0.164 4.488 4.320 0.006 0.000 0.216 150 A C 2.664 180.124 177.584 -0.207 0.000 1.186 150 A CA 1.881 53.890 52.037 -0.047 0.000 0.620 150 A CB -1.210 17.822 19.000 0.053 0.000 0.822 150 A HN 0.507 nan 8.150 nan 0.000 0.443 151 A N -0.536 122.073 122.820 -0.352 0.000 1.851 151 A HA -0.155 4.168 4.320 0.006 0.000 0.216 151 A C 2.499 179.813 177.584 -0.451 0.000 1.195 151 A CA 2.480 54.044 52.037 -0.789 0.000 0.622 151 A CB -1.303 17.455 19.000 -0.402 0.000 0.831 151 A HN 0.716 nan 8.150 nan 0.000 0.444 152 S N -0.528 115.036 115.700 -0.227 0.000 2.389 152 S HA -0.348 4.126 4.470 0.006 0.000 0.229 152 S C 2.154 176.613 174.600 -0.235 0.000 1.048 152 S CA 2.279 60.374 58.200 -0.175 0.000 1.117 152 S CB -0.473 62.658 63.200 -0.116 0.000 1.020 152 S HN 0.554 nan 8.310 nan 0.000 0.430 153 R N 0.762 121.136 120.500 -0.209 0.000 2.159 153 R HA -0.175 4.169 4.340 0.006 0.000 0.252 153 R C 1.916 178.040 176.300 -0.294 0.000 1.144 153 R CA 2.485 58.467 56.100 -0.196 0.000 0.961 153 R CB -0.665 29.553 30.300 -0.136 0.000 0.877 153 R HN 0.501 nan 8.270 nan 0.000 0.444 154 D N -0.617 119.529 120.400 -0.423 0.000 2.077 154 D HA -0.118 4.526 4.640 0.006 0.000 0.196 154 D C 1.838 177.461 176.300 -1.129 0.000 0.986 154 D CA 0.843 54.369 54.000 -0.791 0.000 0.829 154 D CB -0.262 40.103 40.800 -0.726 0.000 0.983 154 D HN 0.071 nan 8.370 nan 0.000 0.453 155 L N 1.241 122.002 121.223 -0.769 0.000 2.021 155 L HA -0.228 4.116 4.340 0.006 0.000 0.215 155 L C 1.779 178.467 176.870 -0.304 0.000 1.074 155 L CA 1.832 56.370 54.840 -0.504 0.000 0.760 155 L CB -1.113 40.758 42.059 -0.313 0.000 0.889 155 L HN 0.064 nan 8.230 nan 0.000 0.433 156 D N -0.665 119.583 120.400 -0.254 0.000 2.097 156 D HA -0.195 4.449 4.640 0.006 0.000 0.195 156 D C 2.209 178.468 176.300 -0.069 0.000 0.989 156 D CA 1.146 55.071 54.000 -0.125 0.000 0.827 156 D CB -0.035 40.692 40.800 -0.122 0.000 0.966 156 D HN 0.271 nan 8.370 nan 0.000 0.456 157 K N -0.032 120.271 120.400 -0.161 0.000 2.057 157 K HA -0.128 4.196 4.320 0.006 0.000 0.207 157 K C 2.173 178.753 176.600 -0.033 0.000 1.049 157 K CA 0.977 57.240 56.287 -0.040 0.000 0.931 157 K CB -0.278 32.133 32.500 -0.148 0.000 0.714 157 K HN 0.187 nan 8.250 nan 0.000 0.440 158 F N 0.622 120.329 119.950 -0.404 0.000 2.075 158 F HA -0.251 4.280 4.527 0.006 0.000 0.297 158 F C 2.384 177.969 175.800 -0.360 0.000 1.113 158 F CA 0.030 57.579 58.000 -0.752 0.000 1.218 158 F CB -0.357 38.001 39.000 -1.070 0.000 0.984 158 F HN 0.113 nan 8.300 nan 0.000 0.472 159 L N 0.667 121.925 121.223 0.058 0.000 1.997 159 L HA -0.275 4.069 4.340 0.006 0.000 0.216 159 L C 2.171 179.151 176.870 0.184 0.000 1.074 159 L CA 1.940 56.839 54.840 0.097 0.000 0.763 159 L CB -1.403 40.733 42.059 0.128 0.000 0.890 159 L HN 0.383 nan 8.230 nan 0.000 0.434 160 W N -0.153 121.167 121.300 0.034 0.000 2.302 160 W HA -0.306 4.358 4.660 0.007 0.000 0.320 160 W C 2.322 179.003 176.519 0.270 0.000 1.241 160 W CA 1.941 59.350 57.345 0.107 0.000 1.264 160 W CB -0.986 28.513 29.460 0.064 0.000 1.154 160 W HN 0.211 nan 8.180 nan 0.000 0.483 161 F N 0.478 120.324 119.950 -0.173 0.000 2.134 161 F HA -0.172 4.359 4.527 0.006 0.000 0.299 161 F C 2.391 178.110 175.800 -0.135 0.000 1.097 161 F CA 1.365 59.176 58.000 -0.314 0.000 1.264 161 F CB -1.361 37.621 39.000 -0.030 0.000 1.001 161 F HN -0.089 nan 8.300 nan 0.000 0.479 162 I N -0.387 120.274 120.570 0.151 0.000 2.142 162 I HA -0.279 3.895 4.170 0.006 0.000 0.240 162 I C 2.298 178.438 176.117 0.038 0.000 1.078 162 I CA 1.391 62.723 61.300 0.053 0.000 1.343 162 I CB -0.684 37.290 38.000 -0.044 0.000 1.046 162 I HN 0.115 nan 8.210 nan 0.000 0.405 163 E N 1.020 121.265 120.200 0.074 0.000 2.033 163 E HA -0.214 4.139 4.350 0.006 0.000 0.199 163 E C 2.247 178.883 176.600 0.061 0.000 1.011 163 E CA 1.898 58.352 56.400 0.089 0.000 0.815 163 E CB -0.158 29.632 29.700 0.151 0.000 0.755 163 E HN 0.348 nan 8.360 nan 0.000 0.451 164 S N 1.012 116.736 115.700 0.040 0.000 2.461 164 S HA -0.141 4.333 4.470 0.006 0.000 0.246 164 S C 1.361 175.925 174.600 -0.061 0.000 1.007 164 S CA 0.775 58.963 58.200 -0.020 0.000 0.976 164 S CB -0.193 62.891 63.200 -0.194 0.000 0.763 164 S HN 0.246 nan 8.310 nan 0.000 0.508 165 N N 0.480 119.141 118.700 -0.064 0.000 2.299 165 N HA 0.217 4.961 4.740 0.006 0.000 0.187 165 N C 0.004 175.503 175.510 -0.019 0.000 1.099 165 N CA 0.169 53.179 53.050 -0.067 0.000 0.867 165 N CB 0.244 38.677 38.487 -0.091 0.000 0.974 165 N HN 0.408 nan 8.380 nan 0.000 0.477 166 I N 2.731 123.306 120.570 0.007 0.000 2.396 166 I HA 0.021 4.195 4.170 0.006 0.000 0.289 166 I C 0.975 177.105 176.117 0.022 0.000 1.056 166 I CA -0.350 60.965 61.300 0.024 0.000 1.365 166 I CB 0.603 38.625 38.000 0.038 0.000 1.407 166 I HN 0.071 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.212 120.200 0.019 0.000 2.725 167 E HA 0.000 4.354 4.350 0.006 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.708 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440