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 3o90_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEXXDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDICVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.802 174.700 0.170 0.000 1.109 2 T CA 0.000 62.189 62.100 0.148 0.000 1.349 2 T CB 0.000 69.006 68.868 0.231 0.000 0.612 3 K N -0.105 120.392 120.400 0.162 0.000 2.385 3 K HA 0.859 5.175 4.320 -0.007 0.000 0.248 3 K C -1.157 175.581 176.600 0.229 0.000 0.955 3 K CA -1.000 55.380 56.287 0.154 0.000 0.816 3 K CB 2.508 35.055 32.500 0.079 0.000 1.250 3 K HN 0.792 nan 8.250 nan 0.000 0.434 4 A N 2.300 125.243 122.820 0.205 0.000 2.371 4 A HA 0.558 4.873 4.320 -0.007 0.000 0.311 4 A C -1.505 176.163 177.584 0.141 0.000 1.068 4 A CA -0.715 51.486 52.037 0.273 0.000 0.744 4 A CB 0.897 20.083 19.000 0.310 0.000 1.239 4 A HN 0.714 nan 8.150 nan 0.000 0.435 5 L N 3.837 125.147 121.223 0.145 0.000 2.282 5 L HA 0.570 4.906 4.340 -0.007 0.000 0.288 5 L C -1.098 175.782 176.870 0.016 0.000 1.033 5 L CA -0.694 54.162 54.840 0.028 0.000 0.807 5 L CB 0.687 42.727 42.059 -0.031 0.000 1.209 5 L HN 0.545 nan 8.230 nan 0.000 0.423 6 I N 4.030 124.565 120.570 -0.057 0.000 2.321 6 I HA 0.241 4.407 4.170 -0.007 0.000 0.291 6 I C 0.217 176.247 176.117 -0.145 0.000 0.998 6 I CA -0.122 61.121 61.300 -0.095 0.000 1.227 6 I CB 1.075 38.985 38.000 -0.150 0.000 1.368 6 I HN 0.524 nan 8.210 nan 0.000 0.466 7 S N 7.663 123.234 115.700 -0.214 0.000 2.420 7 S HA 0.613 5.078 4.470 -0.007 0.000 0.313 7 S C -0.371 174.201 174.600 -0.046 0.000 1.079 7 S CA -0.511 57.575 58.200 -0.190 0.000 1.104 7 S CB 0.019 62.967 63.200 -0.421 0.000 0.969 7 S HN 0.402 nan 8.310 nan 0.000 0.471 8 I N 4.327 124.898 120.570 0.003 0.000 2.328 8 I HA 0.298 4.464 4.170 -0.007 0.000 0.287 8 I C -0.189 176.001 176.117 0.122 0.000 1.012 8 I CA -0.469 60.854 61.300 0.039 0.000 1.195 8 I CB 1.141 39.151 38.000 0.017 0.000 1.350 8 I HN 0.550 nan 8.210 nan 0.000 0.464 9 D N 3.827 124.319 120.400 0.153 0.000 2.751 9 D HA -0.288 4.347 4.640 -0.007 0.000 0.233 9 D C -0.237 176.276 176.300 0.355 0.000 1.149 9 D CA 1.054 55.217 54.000 0.271 0.000 0.682 9 D CB -1.240 39.719 40.800 0.264 0.000 1.068 9 D HN 0.474 nan 8.370 nan 0.000 0.429 10 Y N 1.039 121.445 120.300 0.176 0.000 2.735 10 Y HA 0.244 4.790 4.550 -0.006 0.000 0.354 10 Y C 0.905 176.935 175.900 0.218 0.000 1.288 10 Y CA -0.022 58.188 58.100 0.184 0.000 1.836 10 Y CB -0.244 38.320 38.460 0.173 0.000 1.920 10 Y HN 0.029 nan 8.280 nan 0.000 0.438 11 T N -2.711 111.912 114.554 0.115 0.000 2.948 11 T HA 0.283 4.629 4.350 -0.007 0.000 0.285 11 T C 1.095 175.781 174.700 -0.024 0.000 1.019 11 T CA -0.749 61.398 62.100 0.077 0.000 1.013 11 T CB 1.485 70.399 68.868 0.076 0.000 1.117 11 T HN 0.459 nan 8.240 nan 0.000 0.533 12 E N 0.348 120.563 120.200 0.026 0.000 2.070 12 E HA -0.209 4.137 4.350 -0.007 0.000 0.197 12 E C 1.415 177.965 176.600 -0.083 0.000 1.004 12 E CA 1.600 58.009 56.400 0.016 0.000 0.805 12 E CB -0.145 29.587 29.700 0.053 0.000 0.744 12 E HN 0.641 nan 8.360 nan 0.000 0.451 13 D N -0.600 119.722 120.400 -0.131 0.000 2.218 13 D HA -0.119 4.516 4.640 -0.007 0.000 0.204 13 D C 1.283 177.436 176.300 -0.245 0.000 0.976 13 D CA 0.836 54.704 54.000 -0.220 0.000 0.853 13 D CB -0.012 40.602 40.800 -0.309 0.000 0.939 13 D HN 0.110 nan 8.370 nan 0.000 0.481 14 F N -0.887 118.988 119.950 -0.125 0.000 2.714 14 F HA 0.097 4.619 4.527 -0.007 0.000 0.294 14 F C 1.996 177.631 175.800 -0.275 0.000 1.120 14 F CA 0.084 57.977 58.000 -0.178 0.000 1.398 14 F CB 0.276 39.200 39.000 -0.127 0.000 1.120 14 F HN -0.177 nan 8.300 nan 0.000 0.589 15 V N -1.541 118.244 119.914 -0.215 0.000 3.058 15 V HA 0.402 4.518 4.120 -0.007 0.000 0.233 15 V C 1.165 176.926 176.094 -0.554 0.000 1.255 15 V CA 0.234 62.225 62.300 -0.514 0.000 1.267 15 V CB -0.779 30.436 31.823 -1.013 0.000 1.049 15 V HN 0.014 nan 8.190 nan 0.000 0.486 16 A N 0.816 123.371 122.820 -0.443 0.000 2.466 16 A HA 0.109 4.425 4.320 -0.007 0.000 0.238 16 A C 1.180 178.690 177.584 -0.123 0.000 1.074 16 A CA 0.317 52.230 52.037 -0.206 0.000 0.774 16 A CB -0.125 18.894 19.000 0.032 0.000 1.015 16 A HN 0.395 nan 8.150 nan 0.000 0.498 17 D N 0.710 121.075 120.400 -0.058 0.000 2.123 17 D HA -0.131 4.504 4.640 -0.007 0.000 0.196 17 D C 2.070 178.346 176.300 -0.040 0.000 0.992 17 D CA 2.277 56.249 54.000 -0.046 0.000 0.833 17 D CB -0.143 40.648 40.800 -0.016 0.000 0.954 17 D HN 0.636 nan 8.370 nan 0.000 0.455 18 S N -0.436 115.250 115.700 -0.024 0.000 2.634 18 S HA 0.257 4.722 4.470 -0.007 0.000 0.221 18 S C 1.077 175.657 174.600 -0.034 0.000 0.952 18 S CA -0.263 57.923 58.200 -0.023 0.000 0.930 18 S CB -0.065 63.129 63.200 -0.009 0.000 0.780 18 S HN 0.150 nan 8.310 nan 0.000 0.498 19 G N 1.332 110.100 108.800 -0.053 0.000 2.432 19 G HA2 0.214 4.170 3.960 -0.007 0.000 0.239 19 G HA3 0.214 4.170 3.960 -0.007 0.000 0.239 19 G C 0.475 175.332 174.900 -0.072 0.000 1.291 19 G CA -0.658 44.399 45.100 -0.072 0.000 0.863 19 G HN 0.410 nan 8.290 nan 0.000 0.560 20 K N 0.873 121.225 120.400 -0.079 0.000 2.209 20 K HA 0.040 4.356 4.320 -0.007 0.000 0.204 20 K C 1.099 177.652 176.600 -0.078 0.000 1.048 20 K CA 0.730 56.981 56.287 -0.061 0.000 0.940 20 K CB 0.092 32.567 32.500 -0.042 0.000 0.729 20 K HN 0.327 nan 8.250 nan 0.000 0.451 21 L N 1.586 122.730 121.223 -0.131 0.000 2.861 21 L HA 0.127 4.463 4.340 -0.007 0.000 0.290 21 L C -0.478 176.377 176.870 -0.026 0.000 1.346 21 L CA -0.212 54.547 54.840 -0.135 0.000 0.779 21 L CB 1.295 43.140 42.059 -0.357 0.000 1.143 21 L HN -0.056 nan 8.230 nan 0.000 0.548 22 T N -0.532 113.991 114.554 -0.052 0.000 2.919 22 T HA 0.291 4.636 4.350 -0.007 0.000 0.302 22 T C 1.198 175.839 174.700 -0.098 0.000 1.031 22 T CA 0.586 62.652 62.100 -0.057 0.000 1.127 22 T CB 1.578 70.389 68.868 -0.096 0.000 0.952 22 T HN 0.515 nan 8.240 nan 0.000 0.540 23 A N 3.434 126.178 122.820 -0.127 0.000 2.195 23 A HA 0.563 4.879 4.320 -0.007 0.000 0.210 23 A C 1.511 178.967 177.584 -0.213 0.000 1.165 23 A CA 0.881 52.787 52.037 -0.218 0.000 0.806 23 A CB -1.127 17.735 19.000 -0.230 0.000 0.847 23 A HN 1.745 nan 8.150 nan 0.000 0.482 24 G N -1.076 107.617 108.800 -0.179 0.000 2.525 24 G HA2 0.028 3.983 3.960 -0.007 0.000 0.248 24 G HA3 0.028 3.983 3.960 -0.007 0.000 0.248 24 G C 1.268 176.079 174.900 -0.148 0.000 1.238 24 G CA 0.823 45.830 45.100 -0.156 0.000 0.926 24 G HN 1.394 nan 8.290 nan 0.000 0.574 25 A N 0.437 123.189 122.820 -0.114 0.000 1.917 25 A HA 0.093 4.409 4.320 -0.007 0.000 0.219 25 A C 0.762 178.297 177.584 -0.082 0.000 1.182 25 A CA 3.348 55.335 52.037 -0.083 0.000 0.633 25 A CB -1.540 17.423 19.000 -0.061 0.000 0.819 25 A HN 0.585 nan 8.150 nan 0.000 0.448 26 P HA -0.071 nan 4.420 nan 0.000 0.218 26 P C 1.604 178.856 177.300 -0.080 0.000 1.149 26 P CA 1.754 64.789 63.100 -0.109 0.000 0.817 26 P CB -0.090 31.517 31.700 -0.155 0.000 0.785 27 A N -0.360 122.407 122.820 -0.089 0.000 1.897 27 A HA -0.201 4.115 4.320 -0.007 0.000 0.215 27 A C 2.230 179.830 177.584 0.028 0.000 1.181 27 A CA 1.326 53.347 52.037 -0.026 0.000 0.620 27 A CB -1.223 17.710 19.000 -0.112 0.000 0.821 27 A HN 0.151 nan 8.150 nan 0.000 0.443 28 Q N -0.513 119.242 119.800 -0.075 0.000 2.170 28 Q HA -0.037 4.298 4.340 -0.007 0.000 0.203 28 Q C 2.238 178.303 176.000 0.109 0.000 0.976 28 Q CA 1.190 56.983 55.803 -0.017 0.000 0.858 28 Q CB -0.374 28.332 28.738 -0.052 0.000 0.907 28 Q HN 0.681 nan 8.270 nan 0.000 0.433 29 A N 1.222 124.073 122.820 0.052 0.000 2.070 29 A HA -0.135 4.181 4.320 -0.007 0.000 0.220 29 A C 1.942 179.564 177.584 0.062 0.000 1.159 29 A CA 1.121 53.186 52.037 0.046 0.000 0.656 29 A CB -0.713 18.288 19.000 0.000 0.000 0.800 29 A HN 0.576 nan 8.150 nan 0.000 0.453 30 I N -4.153 116.469 120.570 0.087 0.000 3.793 30 I HA 0.178 4.343 4.170 -0.007 0.000 0.315 30 I C 1.778 177.922 176.117 0.045 0.000 1.275 30 I CA 0.743 62.069 61.300 0.043 0.000 1.214 30 I CB 0.009 38.006 38.000 -0.005 0.000 1.018 30 I HN 0.084 nan 8.210 nan 0.000 0.439 31 S N 2.094 117.911 115.700 0.196 0.000 2.359 31 S HA -0.245 4.221 4.470 -0.007 0.000 0.223 31 S C 1.588 176.255 174.600 0.112 0.000 1.039 31 S CA 2.490 60.851 58.200 0.268 0.000 1.042 31 S CB -0.314 63.138 63.200 0.420 0.000 0.915 31 S HN 0.610 nan 8.310 nan 0.000 0.439 32 D N 0.897 121.348 120.400 0.085 0.000 2.097 32 D HA 0.006 4.642 4.640 -0.007 0.000 0.195 32 D C 2.203 178.509 176.300 0.010 0.000 0.989 32 D CA 1.420 55.449 54.000 0.047 0.000 0.827 32 D CB -0.566 40.260 40.800 0.043 0.000 0.966 32 D HN 0.455 nan 8.370 nan 0.000 0.456 33 A N 0.371 123.187 122.820 -0.006 0.000 1.898 33 A HA -0.100 4.216 4.320 -0.007 0.000 0.216 33 A C 2.298 179.840 177.584 -0.071 0.000 1.181 33 A CA 0.812 52.831 52.037 -0.031 0.000 0.620 33 A CB -0.717 18.267 19.000 -0.026 0.000 0.819 33 A HN 0.296 nan 8.150 nan 0.000 0.442 34 I N 0.408 120.906 120.570 -0.121 0.000 2.315 34 I HA -0.224 3.941 4.170 -0.007 0.000 0.248 34 I C 2.692 178.718 176.117 -0.151 0.000 1.117 34 I CA 1.772 62.953 61.300 -0.198 0.000 1.404 34 I CB 0.004 37.746 38.000 -0.429 0.000 1.071 34 I HN 0.483 nan 8.210 nan 0.000 0.419 35 S N 0.096 115.745 115.700 -0.085 0.000 2.387 35 S HA -0.213 4.253 4.470 -0.007 0.000 0.226 35 S C 2.070 176.626 174.600 -0.073 0.000 1.026 35 S CA 1.011 59.179 58.200 -0.053 0.000 0.972 35 S CB -0.385 62.836 63.200 0.035 0.000 0.814 35 S HN 0.432 nan 8.310 nan 0.000 0.477 36 K N 0.917 121.290 120.400 -0.046 0.000 2.026 36 K HA -0.003 4.313 4.320 -0.007 0.000 0.208 36 K C 2.102 178.666 176.600 -0.060 0.000 1.048 36 K CA 1.451 57.718 56.287 -0.033 0.000 0.929 36 K CB -0.545 31.946 32.500 -0.015 0.000 0.713 36 K HN 0.240 nan 8.250 nan 0.000 0.439 37 V N 0.981 120.847 119.914 -0.080 0.000 2.515 37 V HA -0.191 3.925 4.120 -0.007 0.000 0.250 37 V C 1.657 177.677 176.094 -0.125 0.000 1.058 37 V CA 2.367 64.616 62.300 -0.086 0.000 1.064 37 V CB -0.297 31.476 31.823 -0.083 0.000 0.675 37 V HN 0.535 nan 8.190 nan 0.000 0.461 38 T N -0.235 114.199 114.554 -0.201 0.000 2.812 38 T HA -0.108 4.238 4.350 -0.007 0.000 0.264 38 T C 1.977 176.447 174.700 -0.384 0.000 1.042 38 T CA 1.336 63.232 62.100 -0.340 0.000 1.140 38 T CB -0.215 68.358 68.868 -0.492 0.000 0.870 38 T HN 0.455 nan 8.240 nan 0.000 0.445 39 R N 0.334 120.648 120.500 -0.309 0.000 2.096 39 R HA 0.020 4.356 4.340 -0.007 0.000 0.235 39 R C 2.349 178.679 176.300 0.050 0.000 1.127 39 R CA 0.850 56.905 56.100 -0.074 0.000 0.968 39 R CB -0.510 29.814 30.300 0.041 0.000 0.861 39 R HN 0.223 nan 8.270 nan 0.000 0.440 40 L N 0.727 121.946 121.223 -0.006 0.000 2.027 40 L HA -0.055 4.280 4.340 -0.007 0.000 0.206 40 L C 2.253 179.124 176.870 0.002 0.000 1.074 40 L CA 1.893 56.735 54.840 0.003 0.000 0.745 40 L CB -0.679 41.371 42.059 -0.014 0.000 0.898 40 L HN 0.101 nan 8.230 nan 0.000 0.433 41 A N -0.850 121.963 122.820 -0.011 0.000 1.883 41 A HA -0.288 4.028 4.320 -0.007 0.000 0.217 41 A C 2.293 179.902 177.584 0.041 0.000 1.186 41 A CA 1.989 54.025 52.037 -0.001 0.000 0.624 41 A CB -1.271 17.719 19.000 -0.017 0.000 0.822 41 A HN 0.540 nan 8.150 nan 0.000 0.444 42 F N 0.668 120.584 119.950 -0.056 0.000 2.134 42 F HA -0.155 4.368 4.527 -0.008 0.000 0.299 42 F C 2.163 177.934 175.800 -0.047 0.000 1.097 42 F CA 2.136 60.130 58.000 -0.010 0.000 1.264 42 F CB -0.315 38.764 39.000 0.131 0.000 1.001 42 F HN 0.423 nan 8.300 nan 0.000 0.479 43 E N -0.115 120.054 120.200 -0.051 0.000 2.150 43 E HA -0.177 4.168 4.350 -0.007 0.000 0.193 43 E C 2.022 178.526 176.600 -0.162 0.000 0.985 43 E CA 0.807 57.124 56.400 -0.138 0.000 0.814 43 E CB -0.070 29.621 29.700 -0.015 0.000 0.752 43 E HN 0.381 nan 8.360 nan 0.000 0.466 44 R N -0.972 119.457 120.500 -0.118 0.000 2.323 44 R HA 0.058 4.394 4.340 -0.007 0.000 0.198 44 R C 0.993 177.201 176.300 -0.154 0.000 0.988 44 R CA 0.531 56.567 56.100 -0.108 0.000 1.041 44 R CB 0.346 30.608 30.300 -0.064 0.000 0.926 44 R HN 0.295 nan 8.270 nan 0.000 0.476 45 G N 1.484 110.137 108.800 -0.244 0.000 2.136 45 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.242 45 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.242 45 G C -0.439 174.262 174.900 -0.333 0.000 0.989 45 G CA -0.001 44.916 45.100 -0.305 0.000 0.682 45 G HN 0.282 nan 8.290 nan 0.000 0.522 46 D N -0.389 119.879 120.400 -0.221 0.000 2.339 46 D HA 0.461 5.097 4.640 -0.007 0.000 0.245 46 D C 0.723 176.930 176.300 -0.155 0.000 1.115 46 D CA 0.030 53.930 54.000 -0.166 0.000 0.917 46 D CB 0.298 41.089 40.800 -0.015 0.000 1.192 46 D HN 0.289 nan 8.370 nan 0.000 0.428 47 Y N 0.484 120.880 120.300 0.159 0.000 2.346 47 Y HA 0.234 4.780 4.550 -0.007 0.000 0.330 47 Y C 0.472 176.468 175.900 0.160 0.000 1.178 47 Y CA -0.489 57.725 58.100 0.190 0.000 1.331 47 Y CB 0.684 39.318 38.460 0.289 0.000 1.253 47 Y HN 0.033 nan 8.280 nan 0.000 0.529 48 I N 4.345 125.044 120.570 0.215 0.000 2.389 48 I HA 0.233 4.398 4.170 -0.007 0.000 0.288 48 I C -1.081 174.994 176.117 -0.070 0.000 0.999 48 I CA -1.228 60.127 61.300 0.091 0.000 1.129 48 I CB 0.571 38.659 38.000 0.146 0.000 1.288 48 I HN 0.460 nan 8.210 nan 0.000 0.444 49 F N 5.893 125.847 119.950 0.007 0.000 2.403 49 F HA 0.441 4.963 4.527 -0.008 0.000 0.355 49 F C -0.060 175.626 175.800 -0.190 0.000 1.119 49 F CA -0.547 57.462 58.000 0.016 0.000 1.007 49 F CB 1.032 39.983 39.000 -0.082 0.000 1.194 49 F HN 0.187 nan 8.300 nan 0.000 0.443 50 F N 1.783 121.812 119.950 0.132 0.000 2.413 50 F HA 0.319 4.842 4.527 -0.007 0.000 0.359 50 F C 0.755 176.387 175.800 -0.281 0.000 1.122 50 F CA -0.634 57.295 58.000 -0.118 0.000 1.160 50 F CB 0.878 39.717 39.000 -0.270 0.000 1.146 50 F HN 0.331 nan 8.300 nan 0.000 0.514 51 T N 3.263 117.759 114.554 -0.096 0.000 2.821 51 T HA 0.657 5.003 4.350 -0.007 0.000 0.307 51 T C -0.624 173.990 174.700 -0.144 0.000 1.034 51 T CA -0.746 61.269 62.100 -0.142 0.000 0.953 51 T CB 0.339 69.140 68.868 -0.110 0.000 0.968 51 T HN 0.221 nan 8.240 nan 0.000 0.462 52 I N 2.464 122.890 120.570 -0.240 0.000 2.436 52 I HA 0.371 4.537 4.170 -0.007 0.000 0.289 52 I C 0.195 176.315 176.117 0.005 0.000 1.010 52 I CA -0.990 60.218 61.300 -0.152 0.000 1.098 52 I CB 1.468 39.224 38.000 -0.406 0.000 1.266 52 I HN 0.689 nan 8.210 nan 0.000 0.434 53 D N 5.141 125.617 120.400 0.127 0.000 2.583 53 D HA 0.260 4.896 4.640 -0.007 0.000 0.232 53 D C -0.253 176.099 176.300 0.087 0.000 1.128 53 D CA 0.569 54.663 54.000 0.156 0.000 0.859 53 D CB 0.762 41.777 40.800 0.358 0.000 1.169 53 D HN 0.702 nan 8.370 nan 0.000 0.481 54 A N 5.057 127.860 122.820 -0.029 0.000 2.357 54 A HA 0.486 4.801 4.320 -0.007 0.000 0.295 54 A C -0.941 176.507 177.584 -0.226 0.000 1.121 54 A CA -0.712 51.305 52.037 -0.033 0.000 0.742 54 A CB 1.034 20.050 19.000 0.028 0.000 1.181 54 A HN 0.676 nan 8.150 nan 0.000 0.454 55 H N 0.918 119.943 119.070 -0.075 0.000 2.679 55 H HA 0.769 5.321 4.556 -0.007 0.000 0.367 55 H C 0.299 175.588 175.328 -0.064 0.000 1.162 55 H CA 0.334 56.307 56.048 -0.124 0.000 1.181 55 H CB 2.109 31.700 29.762 -0.286 0.000 1.693 55 H HN 0.911 nan 8.280 nan 0.000 0.538 60 C N -1.123 118.241 119.300 0.106 0.000 3.336 60 C HA 0.552 5.008 4.460 -0.007 0.000 0.291 60 C C 1.378 176.294 174.990 -0.123 0.000 1.363 60 C CA -0.306 58.692 59.018 -0.034 0.000 1.737 60 C CB -1.722 25.931 27.740 -0.146 0.000 2.274 60 C HN 0.596 nan 8.230 nan 0.000 0.663 61 F N 0.322 120.327 119.950 0.091 0.000 2.765 61 F HA 0.282 4.804 4.527 -0.007 0.000 0.302 61 F C 1.525 177.382 175.800 0.095 0.000 1.111 61 F CA 0.031 58.075 58.000 0.074 0.000 1.359 61 F CB -0.433 38.593 39.000 0.043 0.000 1.097 61 F HN 0.359 nan 8.300 nan 0.000 0.577 62 H N 2.214 121.396 119.070 0.186 0.000 2.722 62 H HA 0.086 4.638 4.556 -0.007 0.000 0.328 62 H C -1.660 173.756 175.328 0.147 0.000 1.067 62 H CA -1.594 54.551 56.048 0.163 0.000 1.447 62 H CB 1.532 31.393 29.762 0.164 0.000 1.469 62 H HN -0.037 nan 8.280 nan 0.000 0.544 63 P HA -0.085 nan 4.420 nan 0.000 0.220 63 P C 0.837 178.312 177.300 0.292 0.000 1.148 63 P CA 1.104 64.327 63.100 0.205 0.000 0.803 63 P CB 0.333 32.099 31.700 0.110 0.000 0.782 64 E N -0.515 120.025 120.200 0.566 0.000 2.358 64 E HA -0.082 4.263 4.350 -0.007 0.000 0.195 64 E C 1.929 178.688 176.600 0.264 0.000 1.010 64 E CA 0.942 57.622 56.400 0.467 0.000 0.856 64 E CB -0.227 29.871 29.700 0.662 0.000 0.795 64 E HN 0.354 nan 8.360 nan 0.000 0.504 65 S N 0.691 116.523 115.700 0.219 0.000 2.419 65 S HA -0.150 4.315 4.470 -0.007 0.000 0.233 65 S C 2.073 176.703 174.600 0.050 0.000 1.016 65 S CA 1.341 59.609 58.200 0.113 0.000 0.974 65 S CB -0.326 62.936 63.200 0.103 0.000 0.786 65 S HN 0.223 nan 8.310 nan 0.000 0.492 66 K N 0.588 121.004 120.400 0.028 0.000 2.444 66 K HA 0.568 4.884 4.320 -0.007 0.000 0.193 66 K C 1.621 178.167 176.600 -0.090 0.000 1.024 66 K CA 0.604 56.878 56.287 -0.022 0.000 1.077 66 K CB -0.658 31.832 32.500 -0.016 0.000 0.833 66 K HN 0.565 nan 8.250 nan 0.000 0.517 67 L N -1.926 119.194 121.223 -0.172 0.000 2.614 67 L HA 0.463 4.799 4.340 -0.007 0.000 0.185 67 L C -0.150 176.462 176.870 -0.430 0.000 1.098 67 L CA -0.246 54.324 54.840 -0.449 0.000 0.852 67 L CB 0.507 42.037 42.059 -0.882 0.000 1.213 67 L HN 0.254 nan 8.230 nan 0.000 0.491 68 F N 0.835 120.850 119.950 0.108 0.000 2.470 68 F HA 0.494 5.017 4.527 -0.007 0.000 0.329 68 F C -1.959 173.884 175.800 0.071 0.000 1.072 68 F CA -3.008 55.041 58.000 0.083 0.000 0.989 68 F CB -0.285 38.770 39.000 0.092 0.000 1.193 68 F HN -0.179 nan 8.300 nan 0.000 0.481 69 P HA 0.189 nan 4.420 nan 0.000 0.272 69 P C -2.727 174.680 177.300 0.178 0.000 1.230 69 P CA -1.357 61.828 63.100 0.141 0.000 0.788 69 P CB -0.087 31.667 31.700 0.090 0.000 0.949 70 P HA -0.000 nan 4.420 nan 0.000 0.262 70 P C -0.254 177.043 177.300 -0.006 0.000 1.182 70 P CA 1.168 64.246 63.100 -0.036 0.000 0.761 70 P CB -0.122 31.553 31.700 -0.043 0.000 0.795 71 H N 0.377 119.271 119.070 -0.294 0.000 3.037 71 H HA 0.295 4.846 4.556 -0.007 0.000 0.336 71 H C -0.486 174.665 175.328 -0.296 0.000 1.323 71 H CA -1.131 54.735 56.048 -0.302 0.000 1.159 71 H CB 0.346 29.896 29.762 -0.353 0.000 1.882 71 H HN 0.330 nan 8.280 nan 0.000 0.535 72 N N 0.211 118.785 118.700 -0.210 0.000 2.707 72 N HA -0.198 4.538 4.740 -0.007 0.000 0.253 72 N C -0.671 174.814 175.510 -0.041 0.000 0.998 72 N CA 0.551 53.525 53.050 -0.126 0.000 0.751 72 N CB -1.027 37.404 38.487 -0.092 0.000 0.920 72 N HN 0.375 nan 8.380 nan 0.000 0.539 73 L N 0.800 121.989 121.223 -0.057 0.000 2.380 73 L HA 0.270 4.606 4.340 -0.007 0.000 0.273 73 L C 1.012 177.890 176.870 0.012 0.000 1.138 73 L CA -0.484 54.348 54.840 -0.013 0.000 0.832 73 L CB 0.546 42.586 42.059 -0.033 0.000 1.124 73 L HN 0.185 nan 8.230 nan 0.000 0.454 74 I N 3.388 123.975 120.570 0.029 0.000 2.741 74 I HA -0.061 4.105 4.170 -0.007 0.000 0.288 74 I C 1.363 177.484 176.117 0.008 0.000 1.192 74 I CA 1.300 62.618 61.300 0.030 0.000 1.426 74 I CB 0.073 38.092 38.000 0.033 0.000 1.367 74 I HN 0.988 nan 8.210 nan 0.000 0.563 75 G N 3.679 112.477 108.800 -0.003 0.000 2.284 75 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.230 75 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.230 75 G C 0.434 175.321 174.900 -0.023 0.000 1.021 75 G CA 0.124 45.211 45.100 -0.021 0.000 0.619 75 G HN 0.769 nan 8.290 nan 0.000 0.510 76 T N -0.040 114.506 114.554 -0.015 0.000 2.860 76 T HA 0.521 4.867 4.350 -0.007 0.000 0.299 76 T C 1.795 176.486 174.700 -0.016 0.000 1.045 76 T CA 1.011 63.100 62.100 -0.018 0.000 1.071 76 T CB 1.473 70.329 68.868 -0.021 0.000 0.985 76 T HN 1.330 nan 8.240 nan 0.000 0.537 77 S N 0.656 116.346 115.700 -0.016 0.000 2.507 77 S HA 0.042 4.507 4.470 -0.007 0.000 0.235 77 S C 2.236 176.835 174.600 -0.002 0.000 0.988 77 S CA 0.457 58.651 58.200 -0.010 0.000 0.944 77 S CB -1.087 62.107 63.200 -0.010 0.000 0.762 77 S HN 1.034 nan 8.310 nan 0.000 0.526 78 G N 1.788 110.580 108.800 -0.014 0.000 2.470 78 G HA2 -0.128 3.827 3.960 -0.007 0.000 0.220 78 G HA3 -0.128 3.827 3.960 -0.007 0.000 0.220 78 G C 1.657 176.547 174.900 -0.017 0.000 1.121 78 G CA 0.178 45.259 45.100 -0.031 0.000 0.766 78 G HN 0.554 nan 8.290 nan 0.000 0.553 79 R N 0.011 120.525 120.500 0.023 0.000 2.297 79 R HA 0.076 4.411 4.340 -0.007 0.000 0.197 79 R C -0.072 176.325 176.300 0.161 0.000 0.943 79 R CA -0.336 55.823 56.100 0.098 0.000 1.038 79 R CB 0.004 30.388 30.300 0.141 0.000 0.957 79 R HN 0.214 nan 8.270 nan 0.000 0.484 80 N N 1.417 120.172 118.700 0.091 0.000 2.454 80 N HA 0.010 4.746 4.740 -0.007 0.000 0.254 80 N C -0.220 175.371 175.510 0.137 0.000 1.228 80 N CA 0.344 53.449 53.050 0.093 0.000 0.900 80 N CB 0.528 39.040 38.487 0.042 0.000 1.089 80 N HN 0.019 nan 8.380 nan 0.000 0.449 81 L N 1.914 123.229 121.223 0.154 0.000 2.416 81 L HA 0.132 4.467 4.340 -0.007 0.000 0.272 81 L C 0.247 177.237 176.870 0.199 0.000 1.161 81 L CA -0.319 54.638 54.840 0.194 0.000 0.845 81 L CB 0.117 42.278 42.059 0.169 0.000 1.119 81 L HN 0.478 nan 8.230 nan 0.000 0.464 82 Y N 2.586 122.943 120.300 0.094 0.000 2.304 82 Y HA 0.501 5.046 4.550 -0.008 0.000 0.328 82 Y C 0.853 176.866 175.900 0.188 0.000 1.123 82 Y CA 0.830 58.952 58.100 0.037 0.000 1.218 82 Y CB 1.050 39.372 38.460 -0.229 0.000 1.207 82 Y HN 0.783 nan 8.280 nan 0.000 0.495 83 G N 4.730 113.261 108.800 -0.448 0.000 2.598 83 G HA2 -0.406 3.550 3.960 -0.007 0.000 0.244 83 G HA3 -0.406 3.550 3.960 -0.007 0.000 0.244 83 G C 0.373 175.269 174.900 -0.008 0.000 1.302 83 G CA 0.337 45.290 45.100 -0.246 0.000 0.903 83 G HN 0.823 nan 8.290 nan 0.000 0.575 84 D N -0.701 119.733 120.400 0.056 0.000 2.309 84 D HA 0.036 4.672 4.640 -0.007 0.000 0.212 84 D C 2.492 178.900 176.300 0.180 0.000 0.968 84 D CA 1.527 55.586 54.000 0.098 0.000 0.882 84 D CB -0.054 40.800 40.800 0.089 0.000 0.918 84 D HN 0.441 nan 8.370 nan 0.000 0.503 85 L N -0.163 121.191 121.223 0.218 0.000 2.083 85 L HA 0.063 4.398 4.340 -0.007 0.000 0.209 85 L C 2.256 179.326 176.870 0.333 0.000 1.083 85 L CA 2.011 57.037 54.840 0.311 0.000 0.752 85 L CB -0.884 41.388 42.059 0.354 0.000 0.899 85 L HN 0.166 nan 8.230 nan 0.000 0.433 86 G N -0.303 108.632 108.800 0.225 0.000 2.418 86 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.217 86 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.217 86 G C 1.492 176.477 174.900 0.142 0.000 1.158 86 G CA 0.903 46.097 45.100 0.156 0.000 0.771 86 G HN 0.347 nan 8.290 nan 0.000 0.545 87 I N 0.403 121.049 120.570 0.126 0.000 2.226 87 I HA -0.096 4.069 4.170 -0.007 0.000 0.245 87 I C 2.435 178.616 176.117 0.107 0.000 1.100 87 I CA 0.795 62.146 61.300 0.085 0.000 1.374 87 I CB -1.309 36.736 38.000 0.074 0.000 1.057 87 I HN 0.222 nan 8.210 nan 0.000 0.413 88 F N 1.361 121.359 119.950 0.080 0.000 2.095 88 F HA -0.318 4.205 4.527 -0.006 0.000 0.298 88 F C 2.752 178.597 175.800 0.075 0.000 1.104 88 F CA 1.666 59.737 58.000 0.117 0.000 1.232 88 F CB -0.706 38.411 39.000 0.196 0.000 0.987 88 F HN 0.014 nan 8.300 nan 0.000 0.475 89 Y N 1.184 121.471 120.300 -0.021 0.000 2.242 89 Y HA -0.199 4.346 4.550 -0.008 0.000 0.291 89 Y C 2.531 178.276 175.900 -0.257 0.000 1.137 89 Y CA 1.989 59.959 58.100 -0.218 0.000 1.181 89 Y CB -0.625 37.667 38.460 -0.280 0.000 0.989 89 Y HN 0.211 nan 8.280 nan 0.000 0.527 90 Q N -0.171 119.535 119.800 -0.157 0.000 2.124 90 Q HA -0.218 4.118 4.340 -0.007 0.000 0.202 90 Q C 1.998 177.782 176.000 -0.360 0.000 0.977 90 Q CA 1.945 57.613 55.803 -0.225 0.000 0.850 90 Q CB -0.072 28.598 28.738 -0.113 0.000 0.901 90 Q HN 0.646 nan 8.270 nan 0.000 0.429 91 E N -0.674 119.255 120.200 -0.453 0.000 2.051 91 E HA -0.095 4.250 4.350 -0.007 0.000 0.189 91 E C 1.175 177.253 176.600 -0.869 0.000 0.979 91 E CA 0.731 56.731 56.400 -0.667 0.000 0.803 91 E CB 0.240 29.449 29.700 -0.818 0.000 0.761 91 E HN 0.428 nan 8.360 nan 0.000 0.451 92 H N -1.452 117.194 119.070 -0.706 0.000 2.784 92 H HA 0.212 4.764 4.556 -0.007 0.000 0.273 92 H C 1.654 176.565 175.328 -0.694 0.000 1.112 92 H CA 0.455 56.037 56.048 -0.777 0.000 1.162 92 H CB 0.838 29.782 29.762 -1.363 0.000 1.586 92 H HN 0.178 nan 8.280 nan 0.000 0.548 93 G N 0.486 108.848 108.800 -0.731 0.000 2.432 93 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.219 93 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.219 93 G C 1.610 176.230 174.900 -0.467 0.000 1.135 93 G CA 0.791 45.353 45.100 -0.898 0.000 0.767 93 G HN 0.229 nan 8.290 nan 0.000 0.550 94 S N -0.061 115.425 115.700 -0.356 0.000 2.461 94 S HA 0.025 4.491 4.470 -0.007 0.000 0.228 94 S C 1.015 175.523 174.600 -0.154 0.000 1.005 94 S CA -0.257 57.812 58.200 -0.218 0.000 0.942 94 S CB -0.073 63.018 63.200 -0.181 0.000 0.776 94 S HN 0.513 nan 8.310 nan 0.000 0.514 95 D N 1.784 122.107 120.400 -0.129 0.000 2.472 95 D HA -0.020 4.615 4.640 -0.007 0.000 0.237 95 D C 1.194 177.438 176.300 -0.093 0.000 1.141 95 D CA 0.345 54.327 54.000 -0.029 0.000 0.875 95 D CB 0.974 41.849 40.800 0.125 0.000 1.192 95 D HN 0.288 nan 8.370 nan 0.000 0.450 96 S N 3.763 119.431 115.700 -0.052 0.000 2.474 96 S HA -0.106 4.359 4.470 -0.007 0.000 0.235 96 S C 1.487 175.999 174.600 -0.146 0.000 0.997 96 S CA 0.556 58.694 58.200 -0.104 0.000 0.949 96 S CB 0.068 63.273 63.200 0.009 0.000 0.766 96 S HN 0.523 nan 8.310 nan 0.000 0.517 97 R N 0.288 120.796 120.500 0.012 0.000 2.317 97 R HA 0.305 4.641 4.340 -0.007 0.000 0.208 97 R C -0.569 175.781 176.300 0.083 0.000 0.914 97 R CA 0.060 56.286 56.100 0.211 0.000 1.060 97 R CB 0.414 30.850 30.300 0.227 0.000 1.015 97 R HN 0.297 nan 8.270 nan 0.000 0.498 98 V N 1.403 121.205 119.914 -0.186 0.000 2.459 98 V HA 0.393 4.509 4.120 -0.007 0.000 0.295 98 V C -0.694 175.194 176.094 -0.343 0.000 1.029 98 V CA -0.570 61.685 62.300 -0.075 0.000 0.874 98 V CB 1.454 33.315 31.823 0.064 0.000 0.985 98 V HN -0.058 nan 8.190 nan 0.000 0.438 99 F N 2.528 122.541 119.950 0.104 0.000 2.551 99 F HA 0.514 5.036 4.527 -0.008 0.000 0.316 99 F C -0.413 175.663 175.800 0.461 0.000 1.089 99 F CA -0.671 57.438 58.000 0.180 0.000 0.915 99 F CB 1.857 40.811 39.000 -0.077 0.000 1.186 99 F HN 0.506 nan 8.300 nan 0.000 0.456 100 W N 5.695 127.268 121.300 0.454 0.000 2.478 100 W HA 0.680 5.336 4.660 -0.007 0.000 0.318 100 W C -1.751 174.930 176.519 0.270 0.000 1.062 100 W CA -1.167 56.366 57.345 0.312 0.000 1.210 100 W CB 1.848 31.407 29.460 0.166 0.000 1.325 100 W HN 0.519 nan 8.180 nan 0.000 0.496 101 M N 5.961 125.524 119.600 -0.061 0.000 2.165 101 M HA 0.148 4.624 4.480 -0.007 0.000 0.283 101 M C -1.108 175.141 176.300 -0.084 0.000 0.978 101 M CA -0.358 54.971 55.300 0.048 0.000 0.948 101 M CB 1.230 33.871 32.600 0.068 0.000 1.599 101 M HN 0.214 nan 8.290 nan 0.000 0.450 102 D N 5.309 125.761 120.400 0.088 0.000 2.350 102 D HA 0.300 4.935 4.640 -0.007 0.000 0.249 102 D C -0.589 175.719 176.300 0.014 0.000 1.119 102 D CA 0.364 54.411 54.000 0.078 0.000 0.886 102 D CB 0.962 41.852 40.800 0.149 0.000 1.195 102 D HN 0.530 nan 8.370 nan 0.000 0.437 103 K N 0.337 120.733 120.400 -0.005 0.000 2.443 103 K HA 0.603 4.918 4.320 -0.007 0.000 0.251 103 K C 0.003 176.584 176.600 -0.032 0.000 0.972 103 K CA -0.888 55.388 56.287 -0.020 0.000 0.833 103 K CB 2.452 34.950 32.500 -0.004 0.000 1.317 103 K HN 0.071 nan 8.250 nan 0.000 0.441 104 R N -0.097 120.356 120.500 -0.078 0.000 2.369 104 R HA 0.179 4.514 4.340 -0.007 0.000 0.210 104 R C 0.202 176.492 176.300 -0.017 0.000 0.881 104 R CA -0.063 55.992 56.100 -0.074 0.000 1.031 104 R CB 0.472 30.666 30.300 -0.177 0.000 1.184 104 R HN 0.644 nan 8.270 nan 0.000 0.581 105 H N -1.629 117.402 119.070 -0.065 0.000 2.530 105 H HA 0.127 4.678 4.556 -0.007 0.000 0.342 105 H C 0.349 175.631 175.328 -0.077 0.000 1.312 105 H CA -0.934 55.030 56.048 -0.140 0.000 1.376 105 H CB 0.900 30.634 29.762 -0.047 0.000 1.692 105 H HN -0.113 nan 8.280 nan 0.000 0.622 106 Y N -0.071 120.366 120.300 0.228 0.000 2.163 106 Y HA -0.148 4.398 4.550 -0.007 0.000 0.288 106 Y C 1.805 177.781 175.900 0.127 0.000 1.136 106 Y CA 0.756 58.897 58.100 0.069 0.000 1.147 106 Y CB -0.381 37.916 38.460 -0.271 0.000 0.987 106 Y HN 0.316 nan 8.280 nan 0.000 0.509 107 S N 0.449 116.379 115.700 0.384 0.000 2.549 107 S HA 0.319 4.785 4.470 -0.007 0.000 0.283 107 S C 1.370 176.094 174.600 0.206 0.000 1.320 107 S CA -0.046 58.356 58.200 0.336 0.000 1.058 107 S CB 0.944 64.375 63.200 0.385 0.000 0.882 107 S HN 0.389 nan 8.310 nan 0.000 0.498 108 A N 4.651 127.530 122.820 0.098 0.000 2.067 108 A HA 0.107 4.422 4.320 -0.007 0.000 0.219 108 A C 1.375 178.837 177.584 -0.203 0.000 1.158 108 A CA 0.976 52.948 52.037 -0.108 0.000 0.661 108 A CB -0.575 18.260 19.000 -0.275 0.000 0.801 108 A HN 0.860 nan 8.150 nan 0.000 0.452 109 F N -0.279 119.675 119.950 0.006 0.000 2.473 109 F HA 0.139 4.661 4.527 -0.008 0.000 0.294 109 F C 1.587 177.402 175.800 0.025 0.000 1.103 109 F CA 0.749 58.744 58.000 -0.009 0.000 1.442 109 F CB 0.005 39.008 39.000 0.005 0.000 1.097 109 F HN 0.071 nan 8.300 nan 0.000 0.547 110 S N 0.060 115.907 115.700 0.245 0.000 2.429 110 S HA 0.397 4.863 4.470 -0.007 0.000 0.292 110 S C 0.980 175.629 174.600 0.081 0.000 1.183 110 S CA 0.488 58.811 58.200 0.206 0.000 1.088 110 S CB -0.386 63.014 63.200 0.333 0.000 1.018 110 S HN 0.718 nan 8.310 nan 0.000 0.511 111 G N 3.514 112.345 108.800 0.051 0.000 2.148 111 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.254 111 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.254 111 G C 0.230 175.123 174.900 -0.012 0.000 0.981 111 G CA 0.511 45.602 45.100 -0.015 0.000 0.670 111 G HN 1.223 nan 8.290 nan 0.000 0.528 112 T N -2.808 111.750 114.554 0.007 0.000 2.905 112 T HA 0.609 4.955 4.350 -0.007 0.000 0.283 112 T C 0.494 175.191 174.700 -0.004 0.000 1.031 112 T CA 0.347 62.440 62.100 -0.011 0.000 1.002 112 T CB 1.966 70.801 68.868 -0.054 0.000 1.200 112 T HN 0.276 nan 8.240 nan 0.000 0.560 113 D N -0.044 120.343 120.400 -0.022 0.000 2.463 113 D HA 0.063 4.699 4.640 -0.007 0.000 0.224 113 D C 1.521 177.762 176.300 -0.098 0.000 1.174 113 D CA -0.453 53.532 54.000 -0.025 0.000 0.829 113 D CB -0.065 40.735 40.800 -0.001 0.000 0.993 113 D HN 0.297 nan 8.370 nan 0.000 0.497 114 L N 1.316 122.429 121.223 -0.184 0.000 1.990 114 L HA -0.176 4.159 4.340 -0.007 0.000 0.213 114 L C 1.715 178.415 176.870 -0.283 0.000 1.072 114 L CA 2.083 56.667 54.840 -0.426 0.000 0.755 114 L CB -0.884 40.743 42.059 -0.720 0.000 0.889 114 L HN -0.028 nan 8.230 nan 0.000 0.432 115 D N -0.645 119.779 120.400 0.041 0.000 2.104 115 D HA -0.237 4.399 4.640 -0.007 0.000 0.194 115 D C 2.210 178.558 176.300 0.080 0.000 0.994 115 D CA 2.011 56.141 54.000 0.217 0.000 0.830 115 D CB -0.213 40.759 40.800 0.288 0.000 0.959 115 D HN 0.507 nan 8.370 nan 0.000 0.452 116 I N 0.100 120.684 120.570 0.024 0.000 2.151 116 I HA -0.286 3.880 4.170 -0.007 0.000 0.243 116 I C 2.535 178.632 176.117 -0.034 0.000 1.080 116 I CA 1.055 62.357 61.300 0.003 0.000 1.339 116 I CB -0.245 37.756 38.000 0.002 0.000 1.039 116 I HN 0.040 nan 8.210 nan 0.000 0.409 117 R N 0.599 121.037 120.500 -0.103 0.000 2.092 117 R HA -0.077 4.259 4.340 -0.007 0.000 0.231 117 R C 2.247 178.456 176.300 -0.151 0.000 1.119 117 R CA 1.223 57.235 56.100 -0.147 0.000 0.970 117 R CB -0.766 29.391 30.300 -0.238 0.000 0.864 117 R HN 0.419 nan 8.270 nan 0.000 0.440 118 L N 0.184 121.300 121.223 -0.177 0.000 2.056 118 L HA -0.115 4.221 4.340 -0.007 0.000 0.207 118 L C 2.691 179.586 176.870 0.042 0.000 1.078 118 L CA 1.355 56.144 54.840 -0.085 0.000 0.749 118 L CB -0.412 41.605 42.059 -0.070 0.000 0.901 118 L HN 0.113 nan 8.230 nan 0.000 0.433 119 R N 0.080 120.620 120.500 0.067 0.000 2.092 119 R HA -0.147 4.188 4.340 -0.007 0.000 0.231 119 R C 2.147 178.458 176.300 0.019 0.000 1.119 119 R CA 1.136 57.267 56.100 0.052 0.000 0.970 119 R CB -0.246 30.077 30.300 0.038 0.000 0.864 119 R HN 0.445 nan 8.270 nan 0.000 0.440 120 E N 0.373 120.572 120.200 -0.000 0.000 2.118 120 E HA -0.200 4.146 4.350 -0.007 0.000 0.195 120 E C 1.702 178.301 176.600 -0.002 0.000 0.992 120 E CA 1.218 57.617 56.400 -0.001 0.000 0.804 120 E CB 0.034 29.729 29.700 -0.009 0.000 0.741 120 E HN 0.234 nan 8.360 nan 0.000 0.458 121 R N -0.181 120.298 120.500 -0.035 0.000 2.317 121 R HA 0.154 4.490 4.340 -0.007 0.000 0.208 121 R C -0.173 176.166 176.300 0.064 0.000 0.914 121 R CA -0.134 55.947 56.100 -0.033 0.000 1.060 121 R CB 0.486 30.603 30.300 -0.306 0.000 1.015 121 R HN -0.058 nan 8.270 nan 0.000 0.498 122 R N -0.176 120.359 120.500 0.059 0.000 3.422 122 R HA -0.129 4.207 4.340 -0.007 0.000 0.267 122 R C -0.872 175.497 176.300 0.116 0.000 1.074 122 R CA 0.371 56.515 56.100 0.073 0.000 0.718 122 R CB -2.869 27.468 30.300 0.061 0.000 1.157 122 R HN 0.039 nan 8.270 nan 0.000 0.440 123 V N 1.289 121.296 119.914 0.156 0.000 2.555 123 V HA 0.086 4.202 4.120 -0.007 0.000 0.286 123 V C 1.738 177.984 176.094 0.255 0.000 1.044 123 V CA 0.903 63.334 62.300 0.217 0.000 1.026 123 V CB 1.748 33.703 31.823 0.220 0.000 0.981 123 V HN 0.554 nan 8.190 nan 0.000 0.480 124 S N 1.945 117.765 115.700 0.201 0.000 2.520 124 S HA 0.155 4.620 4.470 -0.007 0.000 0.219 124 S C 0.605 175.346 174.600 0.235 0.000 1.028 124 S CA -0.181 58.119 58.200 0.166 0.000 0.921 124 S CB 0.475 63.715 63.200 0.066 0.000 0.844 124 S HN 0.648 nan 8.310 nan 0.000 0.495 125 T N 2.927 117.607 114.554 0.210 0.000 2.879 125 T HA 0.630 4.976 4.350 -0.007 0.000 0.290 125 T C -0.627 174.131 174.700 0.096 0.000 0.993 125 T CA -0.605 61.583 62.100 0.147 0.000 0.975 125 T CB 1.830 70.750 68.868 0.087 0.000 0.981 125 T HN 0.388 nan 8.240 nan 0.000 0.439 126 V N 1.651 121.590 119.914 0.042 0.000 2.547 126 V HA 0.755 4.870 4.120 -0.007 0.000 0.299 126 V C -0.514 175.562 176.094 -0.031 0.000 1.040 126 V CA -0.965 61.313 62.300 -0.037 0.000 0.913 126 V CB 1.108 32.850 31.823 -0.135 0.000 0.992 126 V HN 0.845 nan 8.190 nan 0.000 0.449 127 I N 5.251 125.798 120.570 -0.038 0.000 2.354 127 I HA 0.428 4.593 4.170 -0.007 0.000 0.286 127 I C -0.381 175.687 176.117 -0.081 0.000 1.007 127 I CA -0.344 60.923 61.300 -0.054 0.000 1.167 127 I CB 1.458 39.435 38.000 -0.038 0.000 1.320 127 I HN 0.460 nan 8.210 nan 0.000 0.458 128 L N 6.472 127.630 121.223 -0.108 0.000 2.289 128 L HA 0.610 4.946 4.340 -0.007 0.000 0.285 128 L C 0.280 177.088 176.870 -0.103 0.000 1.049 128 L CA -0.322 54.446 54.840 -0.120 0.000 0.804 128 L CB 1.463 43.423 42.059 -0.166 0.000 1.195 128 L HN 0.636 nan 8.230 nan 0.000 0.428 129 T N -0.618 113.881 114.554 -0.093 0.000 2.896 129 T HA 0.909 5.254 4.350 -0.007 0.000 0.297 129 T C -0.054 174.610 174.700 -0.060 0.000 1.108 129 T CA -0.070 61.979 62.100 -0.086 0.000 1.004 129 T CB 2.518 71.310 68.868 -0.126 0.000 1.159 129 T HN 1.037 nan 8.240 nan 0.000 0.499 130 G N 0.028 108.800 108.800 -0.047 0.000 2.297 130 G HA2 0.396 4.352 3.960 -0.007 0.000 0.209 130 G HA3 0.396 4.352 3.960 -0.007 0.000 0.209 130 G C -0.817 174.125 174.900 0.071 0.000 1.267 130 G CA 0.176 45.286 45.100 0.018 0.000 1.127 130 G HN 2.153 nan 8.290 nan 0.000 0.498 131 V N -2.510 117.451 119.914 0.079 0.000 3.078 131 V HA 0.905 5.021 4.120 -0.007 0.000 0.311 131 V C -0.350 175.672 176.094 -0.120 0.000 1.138 131 V CA -1.231 61.065 62.300 -0.007 0.000 1.007 131 V CB 1.688 33.492 31.823 -0.032 0.000 1.045 131 V HN 1.074 nan 8.190 nan 0.000 0.432 132 L N 2.193 123.316 121.223 -0.167 0.000 2.343 132 L HA 0.566 4.902 4.340 -0.007 0.000 0.275 132 L C 1.805 178.702 176.870 0.045 0.000 1.056 132 L CA 0.476 55.267 54.840 -0.083 0.000 0.804 132 L CB 1.376 43.353 42.059 -0.136 0.000 1.203 132 L HN 0.930 nan 8.230 nan 0.000 0.440 133 T N -0.506 114.130 114.554 0.137 0.000 2.699 133 T HA -0.177 4.169 4.350 -0.007 0.000 0.268 133 T C 1.010 175.840 174.700 0.217 0.000 1.036 133 T CA 1.894 64.136 62.100 0.236 0.000 1.147 133 T CB -0.226 68.840 68.868 0.330 0.000 0.862 133 T HN 0.816 nan 8.240 nan 0.000 0.446 134 D N -0.097 120.393 120.400 0.150 0.000 2.339 134 D HA 0.131 4.767 4.640 -0.007 0.000 0.217 134 D C 1.421 177.753 176.300 0.054 0.000 1.050 134 D CA 0.127 54.191 54.000 0.107 0.000 0.856 134 D CB 0.073 40.931 40.800 0.096 0.000 0.922 134 D HN 0.418 nan 8.370 nan 0.000 0.518 135 I N -0.389 120.180 120.570 -0.001 0.000 4.987 135 I HA 0.015 4.181 4.170 -0.007 0.000 0.240 135 I C 2.018 178.051 176.117 -0.140 0.000 0.946 135 I CA -0.283 60.889 61.300 -0.212 0.000 2.026 135 I CB -0.446 37.318 38.000 -0.393 0.000 1.509 135 I HN -0.070 nan 8.210 nan 0.000 0.472 136 C N 1.170 120.410 119.300 -0.101 0.000 2.425 136 C HA -0.089 4.366 4.460 -0.007 0.000 0.277 136 C C 2.866 177.933 174.990 0.128 0.000 1.280 136 C CA 0.518 59.567 59.018 0.051 0.000 1.744 136 C CB -0.662 27.106 27.740 0.046 0.000 1.989 136 C HN 0.407 nan 8.230 nan 0.000 0.491 137 V N 0.726 120.713 119.914 0.121 0.000 2.307 137 V HA -0.182 3.933 4.120 -0.007 0.000 0.245 137 V C 2.348 178.591 176.094 0.249 0.000 1.045 137 V CA 1.910 64.299 62.300 0.147 0.000 1.024 137 V CB -0.818 31.102 31.823 0.161 0.000 0.651 137 V HN 0.498 nan 8.190 nan 0.000 0.449 138 L N -0.196 121.259 121.223 0.387 0.000 2.012 138 L HA -0.204 4.132 4.340 -0.007 0.000 0.210 138 L C 2.482 179.576 176.870 0.372 0.000 1.073 138 L CA 2.112 57.243 54.840 0.485 0.000 0.748 138 L CB -0.966 41.294 42.059 0.335 0.000 0.891 138 L HN 0.403 nan 8.230 nan 0.000 0.431 139 H N -1.480 117.693 119.070 0.172 0.000 2.353 139 H HA -0.140 4.412 4.556 -0.008 0.000 0.300 139 H C 1.943 177.392 175.328 0.202 0.000 1.090 139 H CA 1.701 57.855 56.048 0.177 0.000 1.327 139 H CB -0.070 29.820 29.762 0.213 0.000 1.383 139 H HN 0.419 nan 8.280 nan 0.000 0.508 140 T N 0.649 115.400 114.554 0.329 0.000 2.746 140 T HA -0.113 4.232 4.350 -0.007 0.000 0.267 140 T C 2.320 177.175 174.700 0.259 0.000 1.039 140 T CA 0.976 63.259 62.100 0.305 0.000 1.142 140 T CB -0.332 68.642 68.868 0.177 0.000 0.866 140 T HN 0.425 nan 8.240 nan 0.000 0.444 141 A N 1.087 124.002 122.820 0.158 0.000 1.902 141 A HA -0.003 4.313 4.320 -0.007 0.000 0.217 141 A C 2.269 179.947 177.584 0.157 0.000 1.181 141 A CA 1.179 53.265 52.037 0.082 0.000 0.623 141 A CB -0.749 18.197 19.000 -0.091 0.000 0.818 141 A HN 0.516 nan 8.150 nan 0.000 0.443 142 I N -0.284 120.395 120.570 0.181 0.000 2.226 142 I HA -0.222 3.943 4.170 -0.007 0.000 0.245 142 I C 1.888 178.076 176.117 0.119 0.000 1.100 142 I CA 1.441 62.833 61.300 0.153 0.000 1.374 142 I CB -0.370 37.687 38.000 0.094 0.000 1.057 142 I HN 0.204 nan 8.210 nan 0.000 0.413 143 D N 0.864 121.303 120.400 0.064 0.000 2.144 143 D HA -0.120 4.516 4.640 -0.007 0.000 0.199 143 D C 2.251 178.343 176.300 -0.346 0.000 0.984 143 D CA 1.445 55.382 54.000 -0.104 0.000 0.834 143 D CB -0.068 40.706 40.800 -0.044 0.000 0.955 143 D HN 0.333 nan 8.370 nan 0.000 0.465 144 A N -0.163 122.519 122.820 -0.229 0.000 1.898 144 A HA -0.206 4.110 4.320 -0.007 0.000 0.216 144 A C 2.184 179.808 177.584 0.065 0.000 1.181 144 A CA 1.183 53.140 52.037 -0.133 0.000 0.620 144 A CB -1.032 18.027 19.000 0.099 0.000 0.819 144 A HN 0.351 nan 8.150 nan 0.000 0.442 145 Y N 1.499 121.788 120.300 -0.018 0.000 2.128 145 Y HA -0.253 4.292 4.550 -0.008 0.000 0.284 145 Y C 2.140 178.015 175.900 -0.042 0.000 1.154 145 Y CA 2.289 60.385 58.100 -0.007 0.000 1.149 145 Y CB -0.229 38.240 38.460 0.015 0.000 0.976 145 Y HN 0.326 nan 8.280 nan 0.000 0.505 146 N N 0.308 119.033 118.700 0.041 0.000 2.309 146 N HA -0.115 4.621 4.740 -0.007 0.000 0.182 146 N C 1.456 176.872 175.510 -0.157 0.000 1.018 146 N CA 1.348 54.361 53.050 -0.062 0.000 0.876 146 N CB -0.322 38.171 38.487 0.011 0.000 0.972 146 N HN 0.426 nan 8.380 nan 0.000 0.434 147 L N -0.539 120.581 121.223 -0.173 0.000 2.591 147 L HA 0.191 4.527 4.340 -0.007 0.000 0.228 147 L C 1.110 177.781 176.870 -0.332 0.000 1.133 147 L CA 0.120 54.836 54.840 -0.207 0.000 0.880 147 L CB -0.169 41.794 42.059 -0.160 0.000 1.033 147 L HN 0.174 nan 8.230 nan 0.000 0.450 148 G N -1.172 107.450 108.800 -0.297 0.000 2.143 148 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.249 148 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.249 148 G C -0.015 174.694 174.900 -0.319 0.000 0.981 148 G CA -0.386 44.513 45.100 -0.336 0.000 0.665 148 G HN 0.273 nan 8.290 nan 0.000 0.528 149 Y N 1.334 121.562 120.300 -0.119 0.000 2.346 149 Y HA 0.393 4.938 4.550 -0.008 0.000 0.330 149 Y C 1.023 176.900 175.900 -0.038 0.000 1.178 149 Y CA -0.462 57.605 58.100 -0.055 0.000 1.331 149 Y CB 0.611 39.062 38.460 -0.015 0.000 1.253 149 Y HN 0.078 nan 8.280 nan 0.000 0.529 150 D N 3.016 123.500 120.400 0.139 0.000 2.372 150 D HA 0.265 4.901 4.640 -0.007 0.000 0.243 150 D C -0.434 175.928 176.300 0.102 0.000 1.121 150 D CA 0.403 54.458 54.000 0.092 0.000 0.898 150 D CB 1.014 41.852 40.800 0.062 0.000 1.202 150 D HN 0.356 nan 8.370 nan 0.000 0.428 151 I N 1.381 121.990 120.570 0.064 0.000 2.465 151 I HA 0.215 4.381 4.170 -0.007 0.000 0.291 151 I C 0.138 176.242 176.117 -0.021 0.000 1.014 151 I CA -0.616 60.696 61.300 0.020 0.000 1.093 151 I CB 1.818 39.824 38.000 0.009 0.000 1.267 151 I HN 0.039 nan 8.210 nan 0.000 0.431 152 E N 6.206 126.378 120.200 -0.047 0.000 2.199 152 E HA 0.555 4.900 4.350 -0.007 0.000 0.269 152 E C -1.124 175.410 176.600 -0.110 0.000 0.899 152 E CA -0.803 55.558 56.400 -0.065 0.000 0.772 152 E CB 2.679 32.352 29.700 -0.045 0.000 1.155 152 E HN 0.315 nan 8.360 nan 0.000 0.408 153 I N 2.943 123.444 120.570 -0.115 0.000 2.362 153 I HA 0.181 4.347 4.170 -0.007 0.000 0.289 153 I C -0.104 175.975 176.117 -0.063 0.000 0.994 153 I CA -0.865 60.356 61.300 -0.131 0.000 1.158 153 I CB 1.495 39.401 38.000 -0.158 0.000 1.315 153 I HN 0.293 nan 8.210 nan 0.000 0.451 154 V N 7.371 127.252 119.914 -0.055 0.000 2.326 154 V HA 0.080 4.196 4.120 -0.007 0.000 0.249 154 V C 1.653 177.751 176.094 0.006 0.000 1.114 154 V CA -0.337 61.943 62.300 -0.034 0.000 1.028 154 V CB 0.252 32.046 31.823 -0.049 0.000 1.170 154 V HN 0.796 nan 8.190 nan 0.000 0.494 155 K N 6.393 126.807 120.400 0.023 0.000 2.034 155 K HA -0.148 4.168 4.320 -0.007 0.000 0.214 155 K C -0.470 176.189 176.600 0.097 0.000 1.051 155 K CA 1.951 58.284 56.287 0.076 0.000 0.931 155 K CB -0.490 32.044 32.500 0.058 0.000 0.715 155 K HN 0.581 nan 8.250 nan 0.000 0.446 156 P HA -0.001 nan 4.420 nan 0.000 0.242 156 P C -0.197 177.107 177.300 0.007 0.000 1.197 156 P CA 0.925 64.044 63.100 0.032 0.000 0.765 156 P CB 0.341 32.048 31.700 0.013 0.000 0.936 157 A N -0.158 122.661 122.820 -0.002 0.000 2.594 157 A HA 0.418 4.734 4.320 -0.007 0.000 0.287 157 A C 0.496 178.060 177.584 -0.033 0.000 1.227 157 A CA -0.220 51.786 52.037 -0.053 0.000 0.952 157 A CB 0.001 18.947 19.000 -0.090 0.000 1.161 157 A HN 0.090 nan 8.150 nan 0.000 0.524 158 V N -3.692 116.255 119.914 0.055 0.000 2.823 158 V HA 0.990 5.105 4.120 -0.007 0.000 0.312 158 V C -0.361 175.823 176.094 0.149 0.000 1.072 158 V CA -0.540 61.831 62.300 0.117 0.000 0.937 158 V CB 1.213 33.146 31.823 0.183 0.000 1.013 158 V HN 0.929 nan 8.190 nan 0.000 0.430 159 A N 2.250 125.135 122.820 0.109 0.000 2.549 159 A HA 0.935 5.251 4.320 -0.007 0.000 0.297 159 A C -0.592 177.007 177.584 0.026 0.000 1.061 159 A CA -0.153 51.882 52.037 -0.005 0.000 0.690 159 A CB 1.991 20.971 19.000 -0.033 0.000 1.287 159 A HN 1.580 nan 8.150 nan 0.000 0.402 160 S N 0.007 115.687 115.700 -0.034 0.000 2.632 160 S HA 0.628 5.093 4.470 -0.007 0.000 0.289 160 S C 0.773 175.254 174.600 -0.197 0.000 1.115 160 S CA -0.592 57.593 58.200 -0.024 0.000 0.889 160 S CB 0.940 64.242 63.200 0.170 0.000 1.116 160 S HN 0.580 nan 8.310 nan 0.000 0.486 161 I N 0.920 121.229 120.570 -0.436 0.000 2.286 161 I HA 0.029 4.195 4.170 -0.007 0.000 0.245 161 I C 0.183 175.884 176.117 -0.693 0.000 1.104 161 I CA 0.632 61.426 61.300 -0.843 0.000 1.397 161 I CB 0.066 37.027 38.000 -1.731 0.000 1.072 161 I HN 0.425 nan 8.210 nan 0.000 0.417 162 W N 2.298 123.588 121.300 -0.018 0.000 2.361 162 W HA 0.292 4.947 4.660 -0.008 0.000 0.314 162 W C -1.828 174.705 176.519 0.024 0.000 1.041 162 W CA -1.969 55.373 57.345 -0.005 0.000 1.241 162 W CB 0.249 29.703 29.460 -0.010 0.000 1.279 162 W HN -0.130 nan 8.180 nan 0.000 0.436 163 P HA -0.245 nan 4.420 nan 0.000 0.218 163 P C 1.191 178.609 177.300 0.197 0.000 1.148 163 P CA 2.131 65.322 63.100 0.152 0.000 0.822 163 P CB 0.204 31.957 31.700 0.088 0.000 0.784 164 E N -0.198 120.110 120.200 0.180 0.000 2.150 164 E HA -0.160 4.185 4.350 -0.007 0.000 0.193 164 E C 1.495 178.186 176.600 0.153 0.000 0.985 164 E CA 0.874 57.357 56.400 0.139 0.000 0.814 164 E CB -0.921 28.834 29.700 0.091 0.000 0.752 164 E HN 0.218 nan 8.360 nan 0.000 0.466 165 N N 0.701 119.515 118.700 0.190 0.000 2.300 165 N HA -0.120 4.616 4.740 -0.007 0.000 0.179 165 N C 1.642 177.278 175.510 0.209 0.000 1.016 165 N CA 1.198 54.349 53.050 0.170 0.000 0.876 165 N CB -0.473 38.130 38.487 0.195 0.000 0.979 165 N HN 0.373 nan 8.380 nan 0.000 0.432 166 H N 0.983 120.130 119.070 0.129 0.000 2.353 166 H HA 0.034 4.585 4.556 -0.008 0.000 0.300 166 H C 1.701 177.059 175.328 0.049 0.000 1.090 166 H CA 1.608 57.708 56.048 0.086 0.000 1.327 166 H CB 0.218 30.024 29.762 0.074 0.000 1.383 166 H HN 0.049 nan 8.280 nan 0.000 0.508 167 Q N -0.368 119.479 119.800 0.078 0.000 2.079 167 Q HA -0.144 4.192 4.340 -0.007 0.000 0.200 167 Q C 2.322 178.289 176.000 -0.055 0.000 0.974 167 Q CA 1.387 57.187 55.803 -0.006 0.000 0.840 167 Q CB -0.767 28.011 28.738 0.066 0.000 0.898 167 Q HN 0.536 nan 8.270 nan 0.000 0.430 168 F N 1.391 121.276 119.950 -0.108 0.000 2.069 168 F HA -0.246 4.278 4.527 -0.006 0.000 0.298 168 F C 2.156 177.807 175.800 -0.247 0.000 1.113 168 F CA 1.755 59.673 58.000 -0.137 0.000 1.214 168 F CB -0.385 38.544 39.000 -0.118 0.000 0.978 168 F HN 0.054 nan 8.300 nan 0.000 0.474 169 A N 0.872 123.598 122.820 -0.157 0.000 1.877 169 A HA -0.149 4.166 4.320 -0.007 0.000 0.216 169 A C 2.329 179.221 177.584 -1.154 0.000 1.186 169 A CA 1.892 53.560 52.037 -0.614 0.000 0.620 169 A CB -1.286 17.479 19.000 -0.392 0.000 0.822 169 A HN 0.530 nan 8.150 nan 0.000 0.443 170 L N -0.765 120.064 121.223 -0.658 0.000 2.042 170 L HA -0.167 4.168 4.340 -0.007 0.000 0.210 170 L C 2.825 179.512 176.870 -0.304 0.000 1.076 170 L CA 1.225 55.838 54.840 -0.379 0.000 0.749 170 L CB -0.831 41.074 42.059 -0.257 0.000 0.893 170 L HN 0.515 nan 8.230 nan 0.000 0.432 171 G N -1.605 106.986 108.800 -0.349 0.000 2.408 171 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.217 171 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.217 171 G C 1.328 176.010 174.900 -0.363 0.000 1.150 171 G CA 0.866 45.785 45.100 -0.300 0.000 0.776 171 G HN 0.408 nan 8.290 nan 0.000 0.542 172 H N -0.203 118.460 119.070 -0.678 0.000 2.353 172 H HA -0.031 4.520 4.556 -0.007 0.000 0.300 172 H C 2.258 177.420 175.328 -0.276 0.000 1.090 172 H CA 1.629 57.319 56.048 -0.597 0.000 1.327 172 H CB -0.132 29.150 29.762 -0.800 0.000 1.383 172 H HN 0.284 nan 8.280 nan 0.000 0.508 173 F N 1.030 120.919 119.950 -0.101 0.000 2.095 173 F HA -0.132 4.390 4.527 -0.009 0.000 0.298 173 F C 2.642 178.361 175.800 -0.135 0.000 1.104 173 F CA 1.582 59.528 58.000 -0.091 0.000 1.232 173 F CB -0.887 38.082 39.000 -0.051 0.000 0.987 173 F HN 0.181 nan 8.300 nan 0.000 0.475 174 K N -0.017 120.408 120.400 0.041 0.000 2.007 174 K HA -0.117 4.198 4.320 -0.007 0.000 0.206 174 K C 1.784 178.340 176.600 -0.073 0.000 1.047 174 K CA 1.448 57.725 56.287 -0.017 0.000 0.937 174 K CB -0.060 32.421 32.500 -0.032 0.000 0.718 174 K HN 0.129 nan 8.250 nan 0.000 0.438 175 N N -0.558 118.058 118.700 -0.140 0.000 2.395 175 N HA -0.033 4.703 4.740 -0.007 0.000 0.175 175 N C 1.234 176.622 175.510 -0.203 0.000 1.029 175 N CA 1.117 54.076 53.050 -0.152 0.000 0.897 175 N CB 0.334 38.724 38.487 -0.162 0.000 0.991 175 N HN 0.189 nan 8.380 nan 0.000 0.441 176 T N 0.445 114.799 114.554 -0.334 0.000 3.056 176 T HA 0.287 4.632 4.350 -0.007 0.000 0.241 176 T C 1.866 176.309 174.700 -0.428 0.000 1.006 176 T CA 0.073 61.907 62.100 -0.443 0.000 1.115 176 T CB 0.433 68.801 68.868 -0.834 0.000 0.939 176 T HN 0.010 nan 8.240 nan 0.000 0.462 177 L N 0.668 121.670 121.223 -0.368 0.000 2.529 177 L HA 0.333 4.669 4.340 -0.007 0.000 0.223 177 L C 1.782 178.671 176.870 0.031 0.000 1.113 177 L CA 0.269 54.932 54.840 -0.295 0.000 0.861 177 L CB -0.399 41.583 42.059 -0.128 0.000 1.012 177 L HN 0.481 nan 8.230 nan 0.000 0.461 178 G N 1.248 110.047 108.800 -0.003 0.000 2.225 178 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.267 178 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.267 178 G C 0.429 175.359 174.900 0.050 0.000 1.024 178 G CA 0.260 45.383 45.100 0.039 0.000 0.784 178 G HN 0.514 nan 8.290 nan 0.000 0.507 179 A N -0.539 122.309 122.820 0.047 0.000 2.366 179 A HA 0.631 4.947 4.320 -0.007 0.000 0.249 179 A C 0.718 178.304 177.584 0.002 0.000 1.084 179 A CA 0.526 52.580 52.037 0.028 0.000 0.794 179 A CB 0.497 19.504 19.000 0.013 0.000 1.034 179 A HN 0.628 nan 8.150 nan 0.000 0.491 180 K N 1.755 122.141 120.400 -0.022 0.000 2.211 180 K HA 0.498 4.814 4.320 -0.007 0.000 0.275 180 K C -1.167 175.392 176.600 -0.067 0.000 1.024 180 K CA -0.276 55.978 56.287 -0.055 0.000 0.887 180 K CB 0.387 32.853 32.500 -0.057 0.000 1.084 180 K HN 0.651 nan 8.250 nan 0.000 0.463 181 L N 5.518 126.689 121.223 -0.087 0.000 2.290 181 L HA 0.347 4.683 4.340 -0.007 0.000 0.284 181 L C 0.034 176.836 176.870 -0.113 0.000 1.078 181 L CA -0.819 53.976 54.840 -0.075 0.000 0.815 181 L CB 1.142 43.168 42.059 -0.054 0.000 1.162 181 L HN 0.453 nan 8.230 nan 0.000 0.435 182 V N -0.812 119.055 119.914 -0.079 0.000 3.074 182 V HA 0.669 4.785 4.120 -0.007 0.000 0.314 182 V C -0.755 175.309 176.094 -0.049 0.000 1.117 182 V CA -0.909 61.344 62.300 -0.078 0.000 1.014 182 V CB 2.131 33.914 31.823 -0.067 0.000 1.057 182 V HN 0.743 nan 8.190 nan 0.000 0.438 183 D N 0.885 121.261 120.400 -0.040 0.000 2.539 183 D HA 0.233 4.868 4.640 -0.007 0.000 0.276 183 D C 1.090 177.377 176.300 -0.023 0.000 1.206 183 D CA 0.135 54.121 54.000 -0.022 0.000 1.081 183 D CB 0.387 41.180 40.800 -0.011 0.000 1.142 183 D HN 0.727 nan 8.370 nan 0.000 0.595 184 E N -0.108 120.082 120.200 -0.017 0.000 2.265 184 E HA -0.206 4.139 4.350 -0.007 0.000 0.196 184 E C 0.367 176.954 176.600 -0.021 0.000 0.996 184 E CA 0.838 57.225 56.400 -0.023 0.000 0.832 184 E CB -0.529 29.161 29.700 -0.017 0.000 0.756 184 E HN 0.354 nan 8.360 nan 0.000 0.491 185 N N 0.867 119.560 118.700 -0.013 0.000 2.398 185 N HA 0.114 4.850 4.740 -0.007 0.000 0.188 185 N C 0.523 176.025 175.510 -0.013 0.000 1.122 185 N CA 0.218 53.262 53.050 -0.009 0.000 0.866 185 N CB 0.246 38.733 38.487 0.000 0.000 0.970 185 N HN 0.195 nan 8.380 nan 0.000 0.462 186 L N -0.567 120.643 121.223 -0.022 0.000 4.291 186 L HA -0.248 4.088 4.340 -0.007 0.000 0.413 186 L C -0.666 176.190 176.870 -0.024 0.000 1.162 186 L CA 0.353 55.178 54.840 -0.026 0.000 0.961 186 L CB -1.638 40.407 42.059 -0.024 0.000 2.095 186 L HN 0.184 nan 8.230 nan 0.000 0.838 187 N N 1.211 119.898 118.700 -0.022 0.000 2.479 187 N HA 0.229 4.964 4.740 -0.007 0.000 0.285 187 N C 0.150 175.623 175.510 -0.061 0.000 1.075 187 N CA -0.319 52.720 53.050 -0.018 0.000 0.967 187 N CB 1.336 39.829 38.487 0.009 0.000 1.137 187 N HN 0.211 nan 8.380 nan 0.000 0.472 188 E N 1.762 121.903 120.200 -0.099 0.000 2.465 188 E HA 0.009 4.355 4.350 -0.007 0.000 0.260 188 E C -0.650 175.716 176.600 -0.390 0.000 0.980 188 E CA -0.002 56.236 56.400 -0.269 0.000 0.927 188 E CB 0.479 29.966 29.700 -0.354 0.000 0.934 188 E HN 0.369 nan 8.360 nan 0.000 0.459 189 L N 5.205 126.181 121.223 -0.411 0.000 2.307 189 L HA 0.412 4.748 4.340 -0.007 0.000 0.282 189 L C -0.491 176.074 176.870 -0.507 0.000 1.051 189 L CA -0.515 54.141 54.840 -0.305 0.000 0.804 189 L CB 0.632 42.613 42.059 -0.130 0.000 1.197 189 L HN 0.567 nan 8.230 nan 0.000 0.431 190 F N 0.000 119.956 119.950 0.010 0.000 2.286 190 F HA 0.000 4.529 4.527 0.003 0.000 0.279 190 F CA 0.000 58.005 58.000 0.008 0.000 1.383 190 F CB 0.000 39.004 39.000 0.006 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574