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 1fhj_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KSTWDKIGGH AGDYGGEALD RTFQSFPTTK TYFPHFDLSP DATA SEQUENCE GSAQVKAHGK KVADALTTAV AHLDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA CHHPTEFTPA VHASLDKFFT AVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N 2.341 123.564 121.223 -0.001 0.000 2.026 2 L HA -0.064 4.274 4.340 -0.003 0.000 0.664 2 L C 0.185 177.048 176.870 -0.013 0.000 1.025 2 L CA 0.260 55.098 54.840 -0.003 0.000 1.374 2 L CB -0.691 41.371 42.059 0.006 0.000 2.148 2 L HN 0.799 nan 8.230 nan 0.000 1.004 3 S N 1.657 117.347 115.700 -0.017 0.000 2.655 3 S HA 0.582 5.050 4.470 -0.003 0.000 0.265 3 S C -1.599 172.985 174.600 -0.026 0.000 1.240 3 S CA -0.960 57.228 58.200 -0.020 0.000 0.986 3 S CB 1.504 64.693 63.200 -0.019 0.000 0.985 3 S HN 0.372 nan 8.310 nan 0.000 0.562 4 P HA -0.026 nan 4.420 nan 0.000 0.216 4 P C 1.487 178.767 177.300 -0.034 0.000 1.150 4 P CA 1.843 64.925 63.100 -0.030 0.000 0.837 4 P CB -0.234 31.451 31.700 -0.025 0.000 0.786 5 A N -0.346 122.456 122.820 -0.030 0.000 1.898 5 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 5 A C 2.018 179.578 177.584 -0.040 0.000 1.181 5 A CA 1.839 53.858 52.037 -0.032 0.000 0.620 5 A CB -1.270 17.714 19.000 -0.027 0.000 0.819 5 A HN 0.084 nan 8.150 nan 0.000 0.442 6 D N 0.054 120.430 120.400 -0.040 0.000 2.084 6 D HA -0.134 4.504 4.640 -0.003 0.000 0.194 6 D C 1.919 178.174 176.300 -0.076 0.000 0.990 6 D CA 1.484 55.455 54.000 -0.049 0.000 0.826 6 D CB -0.323 40.456 40.800 -0.035 0.000 0.971 6 D HN 0.470 nan 8.370 nan 0.000 0.453 7 K N 0.134 120.489 120.400 -0.075 0.000 2.074 7 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 7 K C 2.198 178.736 176.600 -0.103 0.000 1.048 7 K CA 1.348 57.573 56.287 -0.103 0.000 0.926 7 K CB -0.257 32.195 32.500 -0.080 0.000 0.713 7 K HN 0.071 nan 8.250 nan 0.000 0.444 8 T N 1.088 115.599 114.554 -0.071 0.000 2.746 8 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 8 T C 1.502 176.169 174.700 -0.056 0.000 1.039 8 T CA 1.579 63.645 62.100 -0.057 0.000 1.142 8 T CB -0.343 68.502 68.868 -0.039 0.000 0.866 8 T HN 0.350 nan 8.240 nan 0.000 0.444 9 N N 0.459 119.124 118.700 -0.058 0.000 2.188 9 N HA 0.026 4.765 4.740 -0.003 0.000 0.184 9 N C 1.771 177.243 175.510 -0.064 0.000 1.018 9 N CA 0.803 53.824 53.050 -0.048 0.000 0.858 9 N CB -0.208 38.252 38.487 -0.046 0.000 0.989 9 N HN 0.321 nan 8.380 nan 0.000 0.426 10 I N 1.288 121.779 120.570 -0.132 0.000 2.202 10 I HA -0.224 3.945 4.170 -0.003 0.000 0.242 10 I C 2.079 178.100 176.117 -0.160 0.000 1.091 10 I CA 1.183 62.341 61.300 -0.237 0.000 1.368 10 I CB -0.071 37.644 38.000 -0.474 0.000 1.058 10 I HN 0.050 nan 8.210 nan 0.000 0.410 11 K N 0.120 120.437 120.400 -0.138 0.000 2.057 11 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 11 K C 2.349 178.958 176.600 0.016 0.000 1.049 11 K CA 1.708 57.955 56.287 -0.067 0.000 0.931 11 K CB -0.300 32.153 32.500 -0.078 0.000 0.714 11 K HN 0.191 nan 8.250 nan 0.000 0.440 12 S N 0.282 115.981 115.700 -0.001 0.000 2.382 12 S HA -0.132 4.336 4.470 -0.003 0.000 0.228 12 S C 1.883 176.499 174.600 0.028 0.000 1.027 12 S CA 1.797 60.004 58.200 0.012 0.000 0.991 12 S CB -0.294 62.905 63.200 -0.000 0.000 0.823 12 S HN 0.249 nan 8.310 nan 0.000 0.469 13 T N 0.588 115.170 114.554 0.046 0.000 2.812 13 T HA -0.037 4.312 4.350 -0.003 0.000 0.264 13 T C 1.358 176.090 174.700 0.054 0.000 1.042 13 T CA 0.867 62.996 62.100 0.048 0.000 1.140 13 T CB -0.398 68.527 68.868 0.095 0.000 0.870 13 T HN 0.556 nan 8.240 nan 0.000 0.445 14 W N 1.793 123.039 121.300 -0.090 0.000 2.363 14 W HA -0.130 4.529 4.660 -0.001 0.000 0.296 14 W C 1.756 178.239 176.519 -0.060 0.000 1.212 14 W CA 1.160 58.465 57.345 -0.067 0.000 1.260 14 W CB -0.228 29.180 29.460 -0.087 0.000 1.131 14 W HN 0.327 nan 8.180 nan 0.000 0.530 15 D N -0.155 120.310 120.400 0.109 0.000 2.149 15 D HA -0.190 4.448 4.640 -0.003 0.000 0.198 15 D C 2.166 178.445 176.300 -0.034 0.000 0.990 15 D CA 1.614 55.635 54.000 0.034 0.000 0.839 15 D CB -0.033 40.787 40.800 0.032 0.000 0.948 15 D HN 0.039 nan 8.370 nan 0.000 0.460 16 K N -0.153 120.202 120.400 -0.075 0.000 2.155 16 K HA -0.002 4.317 4.320 -0.003 0.000 0.203 16 K C 2.204 178.688 176.600 -0.193 0.000 1.052 16 K CA 0.450 56.672 56.287 -0.109 0.000 0.948 16 K CB 0.100 32.521 32.500 -0.132 0.000 0.728 16 K HN 0.285 nan 8.250 nan 0.000 0.448 17 I N 0.866 121.235 120.570 -0.336 0.000 2.202 17 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 17 I C 1.917 177.867 176.117 -0.277 0.000 1.091 17 I CA 1.143 62.224 61.300 -0.365 0.000 1.368 17 I CB -0.932 36.682 38.000 -0.644 0.000 1.058 17 I HN 0.329 nan 8.210 nan 0.000 0.410 18 G N 1.041 109.676 108.800 -0.275 0.000 2.699 18 G HA2 -0.419 3.539 3.960 -0.003 0.000 0.347 18 G HA3 -0.419 3.539 3.960 -0.003 0.000 0.347 18 G C 1.152 175.924 174.900 -0.214 0.000 1.225 18 G CA 0.562 45.558 45.100 -0.174 0.000 0.973 18 G HN 0.499 nan 8.290 nan 0.000 0.551 19 G N -1.195 107.476 108.800 -0.214 0.000 2.625 19 G HA2 0.115 4.073 3.960 -0.003 0.000 0.214 19 G HA3 0.115 4.073 3.960 -0.003 0.000 0.214 19 G C 1.185 175.793 174.900 -0.487 0.000 1.132 19 G CA 1.393 46.306 45.100 -0.313 0.000 0.782 19 G HN 0.782 nan 8.290 nan 0.000 0.538 20 H N -0.202 118.620 119.070 -0.414 0.000 2.551 20 H HA 0.302 4.856 4.556 -0.003 0.000 0.271 20 H C 2.568 177.318 175.328 -0.964 0.000 0.984 20 H CA 0.389 56.031 56.048 -0.677 0.000 1.164 20 H CB 0.353 29.609 29.762 -0.843 0.000 1.437 20 H HN 0.367 nan 8.280 nan 0.000 0.550 21 A N 1.097 123.560 122.820 -0.596 0.000 1.903 21 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 21 A C 2.753 180.216 177.584 -0.201 0.000 1.191 21 A CA 1.906 53.681 52.037 -0.437 0.000 0.638 21 A CB -1.205 17.652 19.000 -0.238 0.000 0.823 21 A HN 0.456 nan 8.150 nan 0.000 0.451 22 G N -0.434 108.280 108.800 -0.144 0.000 2.440 22 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.218 22 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.218 22 G C 1.160 176.042 174.900 -0.031 0.000 1.154 22 G CA 1.272 46.340 45.100 -0.054 0.000 0.767 22 G HN 0.496 nan 8.290 nan 0.000 0.552 23 D N -0.177 120.183 120.400 -0.066 0.000 2.117 23 D HA -0.094 4.544 4.640 -0.003 0.000 0.197 23 D C 2.171 178.560 176.300 0.148 0.000 0.987 23 D CA 0.803 54.823 54.000 0.034 0.000 0.829 23 D CB -0.397 40.442 40.800 0.065 0.000 0.961 23 D HN 0.589 nan 8.370 nan 0.000 0.460 24 Y N 0.890 121.131 120.300 -0.098 0.000 2.224 24 Y HA -0.116 4.432 4.550 -0.004 0.000 0.289 24 Y C 2.729 178.591 175.900 -0.064 0.000 1.146 24 Y CA 0.401 58.428 58.100 -0.122 0.000 1.182 24 Y CB -0.314 38.046 38.460 -0.167 0.000 0.983 24 Y HN 0.016 nan 8.280 nan 0.000 0.524 25 G N 0.250 109.124 108.800 0.123 0.000 2.446 25 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 25 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 25 G C 1.854 176.771 174.900 0.028 0.000 1.168 25 G CA 0.950 46.089 45.100 0.064 0.000 0.771 25 G HN 0.486 nan 8.290 nan 0.000 0.551 26 G N 0.171 108.996 108.800 0.042 0.000 2.402 26 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.216 26 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.216 26 G C 1.552 176.463 174.900 0.018 0.000 1.162 26 G CA 1.126 46.249 45.100 0.038 0.000 0.777 26 G HN 0.521 nan 8.290 nan 0.000 0.539 27 E N 0.432 120.651 120.200 0.030 0.000 2.106 27 E HA -0.033 4.316 4.350 -0.003 0.000 0.192 27 E C 2.778 179.350 176.600 -0.046 0.000 0.984 27 E CA 0.848 57.253 56.400 0.008 0.000 0.806 27 E CB -0.188 29.533 29.700 0.035 0.000 0.750 27 E HN 0.336 nan 8.360 nan 0.000 0.458 28 A N 1.118 123.902 122.820 -0.060 0.000 1.933 28 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 28 A C 2.187 179.663 177.584 -0.180 0.000 1.175 28 A CA 0.900 52.870 52.037 -0.111 0.000 0.628 28 A CB -0.553 18.383 19.000 -0.107 0.000 0.814 28 A HN 0.300 nan 8.150 nan 0.000 0.444 29 L N -0.828 120.266 121.223 -0.215 0.000 2.056 29 L HA -0.184 4.155 4.340 -0.003 0.000 0.207 29 L C 2.400 178.937 176.870 -0.555 0.000 1.078 29 L CA 1.667 56.221 54.840 -0.477 0.000 0.749 29 L CB -0.584 41.272 42.059 -0.339 0.000 0.901 29 L HN 0.440 nan 8.230 nan 0.000 0.433 30 D N 0.154 120.440 120.400 -0.190 0.000 2.092 30 D HA -0.205 4.433 4.640 -0.003 0.000 0.193 30 D C 2.257 178.519 176.300 -0.063 0.000 0.994 30 D CA 1.375 55.355 54.000 -0.032 0.000 0.828 30 D CB 0.098 40.905 40.800 0.011 0.000 0.963 30 D HN 0.263 nan 8.370 nan 0.000 0.450 31 R N -0.183 120.259 120.500 -0.097 0.000 2.105 31 R HA -0.087 4.251 4.340 -0.003 0.000 0.239 31 R C 2.404 178.653 176.300 -0.086 0.000 1.135 31 R CA 1.427 57.474 56.100 -0.088 0.000 0.967 31 R CB -0.371 29.874 30.300 -0.092 0.000 0.861 31 R HN 0.171 nan 8.270 nan 0.000 0.442 32 T N 0.866 115.345 114.554 -0.126 0.000 2.737 32 T HA -0.094 4.255 4.350 -0.003 0.000 0.265 32 T C 1.444 176.171 174.700 0.045 0.000 1.038 32 T CA 1.221 63.312 62.100 -0.016 0.000 1.144 32 T CB -0.251 68.493 68.868 -0.206 0.000 0.866 32 T HN 0.046 nan 8.240 nan 0.000 0.434 33 F N 1.969 121.944 119.950 0.042 0.000 2.134 33 F HA -0.044 4.481 4.527 -0.003 0.000 0.299 33 F C 2.653 178.449 175.800 -0.007 0.000 1.097 33 F CA 0.631 58.646 58.000 0.024 0.000 1.264 33 F CB -1.017 37.972 39.000 -0.018 0.000 1.001 33 F HN 0.242 nan 8.300 nan 0.000 0.479 34 Q N -0.747 119.122 119.800 0.115 0.000 2.137 34 Q HA -0.089 4.249 4.340 -0.003 0.000 0.198 34 Q C 2.334 178.269 176.000 -0.109 0.000 0.960 34 Q CA 1.589 57.399 55.803 0.011 0.000 0.847 34 Q CB -0.293 28.438 28.738 -0.011 0.000 0.915 34 Q HN 0.282 nan 8.270 nan 0.000 0.448 35 S N 0.127 115.670 115.700 -0.261 0.000 2.395 35 S HA 0.012 4.480 4.470 -0.003 0.000 0.225 35 S C 0.232 174.321 174.600 -0.850 0.000 1.027 35 S CA 0.767 58.573 58.200 -0.657 0.000 0.965 35 S CB 0.142 62.727 63.200 -1.025 0.000 0.812 35 S HN 0.210 nan 8.310 nan 0.000 0.482 36 F N 0.597 120.596 119.950 0.081 0.000 2.564 36 F HA 0.399 4.925 4.527 -0.002 0.000 0.361 36 F C -2.348 173.531 175.800 0.132 0.000 1.161 36 F CA -2.187 55.867 58.000 0.091 0.000 1.198 36 F CB 1.241 40.289 39.000 0.080 0.000 1.424 36 F HN -0.067 nan 8.300 nan 0.000 0.517 37 P HA -0.161 nan 4.420 nan 0.000 0.217 37 P C 1.662 179.080 177.300 0.195 0.000 1.148 37 P CA 1.566 64.770 63.100 0.173 0.000 0.828 37 P CB 0.146 31.906 31.700 0.099 0.000 0.783 38 T N -1.065 113.614 114.554 0.208 0.000 2.849 38 T HA -0.164 4.184 4.350 -0.003 0.000 0.270 38 T C 1.737 176.599 174.700 0.269 0.000 1.066 38 T CA 2.033 64.248 62.100 0.191 0.000 1.130 38 T CB -1.137 67.836 68.868 0.175 0.000 0.864 38 T HN 0.382 nan 8.240 nan 0.000 0.481 39 T N 0.430 115.200 114.554 0.359 0.000 2.915 39 T HA -0.008 4.340 4.350 -0.003 0.000 0.269 39 T C 1.736 176.807 174.700 0.618 0.000 1.071 39 T CA 0.746 63.146 62.100 0.499 0.000 1.132 39 T CB -0.289 68.851 68.868 0.455 0.000 0.878 39 T HN 0.383 nan 8.240 nan 0.000 0.479 40 K N 0.785 121.418 120.400 0.388 0.000 2.280 40 K HA -0.017 4.301 4.320 -0.003 0.000 0.202 40 K C 2.360 179.042 176.600 0.137 0.000 1.047 40 K CA 1.299 57.650 56.287 0.107 0.000 0.942 40 K CB -0.447 32.010 32.500 -0.070 0.000 0.739 40 K HN 0.302 nan 8.250 nan 0.000 0.457 41 T N 0.453 115.080 114.554 0.121 0.000 2.849 41 T HA -0.158 4.191 4.350 -0.003 0.000 0.270 41 T C 1.040 175.619 174.700 -0.201 0.000 1.066 41 T CA 1.287 63.344 62.100 -0.071 0.000 1.130 41 T CB -0.224 68.541 68.868 -0.172 0.000 0.864 41 T HN 0.285 nan 8.240 nan 0.000 0.481 42 Y N -0.782 119.489 120.300 -0.048 0.000 2.546 42 Y HA 0.256 4.804 4.550 -0.003 0.000 0.287 42 Y C 0.424 175.937 175.900 -0.645 0.000 1.158 42 Y CA -0.087 57.805 58.100 -0.346 0.000 1.307 42 Y CB 0.057 38.219 38.460 -0.496 0.000 1.036 42 Y HN 0.174 nan 8.280 nan 0.000 0.532 43 F N 0.412 120.276 119.950 -0.143 0.000 2.679 43 F HA 0.332 4.858 4.527 -0.002 0.000 0.354 43 F C -1.749 173.863 175.800 -0.313 0.000 1.423 43 F CA -2.377 55.347 58.000 -0.459 0.000 1.141 43 F CB 0.482 39.029 39.000 -0.756 0.000 1.168 43 F HN -0.114 nan 8.300 nan 0.000 0.530 44 P HA -0.200 nan 4.420 nan 0.000 0.222 44 P C 1.154 178.532 177.300 0.129 0.000 1.147 44 P CA 1.615 64.750 63.100 0.059 0.000 0.790 44 P CB -0.102 31.627 31.700 0.048 0.000 0.780 45 H N -2.359 116.750 119.070 0.066 0.000 2.539 45 H HA 0.210 4.765 4.556 -0.003 0.000 0.267 45 H C 0.413 175.953 175.328 0.354 0.000 0.982 45 H CA -0.524 55.621 56.048 0.162 0.000 1.146 45 H CB -1.145 28.708 29.762 0.151 0.000 1.382 45 H HN 0.144 nan 8.280 nan 0.000 0.577 46 F N 1.848 121.622 119.950 -0.292 0.000 2.397 46 F HA 0.144 4.669 4.527 -0.003 0.000 0.331 46 F C 0.895 176.610 175.800 -0.142 0.000 1.090 46 F CA -1.195 56.666 58.000 -0.231 0.000 1.065 46 F CB 1.521 40.351 39.000 -0.283 0.000 1.184 46 F HN 0.028 nan 8.300 nan 0.000 0.499 47 D N 4.757 125.173 120.400 0.026 0.000 2.352 47 D HA 0.117 4.755 4.640 -0.003 0.000 0.245 47 D C 0.312 176.597 176.300 -0.025 0.000 1.224 47 D CA -0.067 53.924 54.000 -0.014 0.000 0.879 47 D CB 0.801 41.575 40.800 -0.042 0.000 1.057 47 D HN 0.550 nan 8.370 nan 0.000 0.491 48 L N 3.314 124.506 121.223 -0.050 0.000 2.645 48 L HA 0.030 4.368 4.340 -0.003 0.000 0.234 48 L C 1.124 177.965 176.870 -0.048 0.000 1.165 48 L CA -0.259 54.514 54.840 -0.113 0.000 0.944 48 L CB -0.310 41.575 42.059 -0.290 0.000 1.149 48 L HN 0.281 nan 8.230 nan 0.000 0.446 49 S N -1.238 114.450 115.700 -0.021 0.000 2.565 49 S HA 0.250 4.718 4.470 -0.003 0.000 0.276 49 S C -1.406 173.206 174.600 0.020 0.000 1.326 49 S CA -1.221 56.979 58.200 0.001 0.000 1.045 49 S CB 1.089 64.286 63.200 -0.005 0.000 0.918 49 S HN -0.082 nan 8.310 nan 0.000 0.505 50 P HA -0.216 nan 4.420 nan 0.000 0.222 50 P C 1.463 178.781 177.300 0.030 0.000 1.147 50 P CA 2.315 65.439 63.100 0.038 0.000 0.958 50 P CB -0.638 31.078 31.700 0.028 0.000 0.788 51 G N -1.231 107.579 108.800 0.016 0.000 2.848 51 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.208 51 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.208 51 G C 0.526 175.429 174.900 0.005 0.000 1.152 51 G CA 0.185 45.293 45.100 0.012 0.000 0.789 51 G HN 0.495 nan 8.290 nan 0.000 0.531 52 S N -0.116 115.584 115.700 0.000 0.000 2.558 52 S HA 0.352 4.820 4.470 -0.003 0.000 0.288 52 S C 1.843 176.416 174.600 -0.045 0.000 1.318 52 S CA 0.329 58.511 58.200 -0.029 0.000 1.056 52 S CB 1.164 64.339 63.200 -0.042 0.000 0.853 52 S HN 0.465 nan 8.310 nan 0.000 0.505 53 A N 3.835 126.617 122.820 -0.063 0.000 2.015 53 A HA -0.061 4.257 4.320 -0.003 0.000 0.219 53 A C 2.192 179.702 177.584 -0.124 0.000 1.163 53 A CA 1.471 53.467 52.037 -0.069 0.000 0.646 53 A CB -0.613 18.352 19.000 -0.058 0.000 0.806 53 A HN 0.951 nan 8.150 nan 0.000 0.448 54 Q N -0.761 118.902 119.800 -0.228 0.000 2.083 54 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 54 Q C 2.130 177.880 176.000 -0.417 0.000 0.969 54 Q CA 1.470 56.980 55.803 -0.489 0.000 0.838 54 Q CB -0.224 28.008 28.738 -0.843 0.000 0.900 54 Q HN 0.467 nan 8.270 nan 0.000 0.436 55 V N 1.356 121.163 119.914 -0.179 0.000 2.295 55 V HA -0.286 3.832 4.120 -0.003 0.000 0.246 55 V C 2.010 178.161 176.094 0.096 0.000 1.049 55 V CA 1.829 64.176 62.300 0.078 0.000 1.024 55 V CB -0.385 31.522 31.823 0.140 0.000 0.648 55 V HN 0.315 nan 8.190 nan 0.000 0.447 56 K N 0.331 120.750 120.400 0.033 0.000 2.032 56 K HA -0.174 4.144 4.320 -0.003 0.000 0.209 56 K C 2.290 178.916 176.600 0.045 0.000 1.048 56 K CA 1.617 57.925 56.287 0.036 0.000 0.927 56 K CB -0.483 32.025 32.500 0.014 0.000 0.712 56 K HN 0.473 nan 8.250 nan 0.000 0.441 57 A N 1.056 123.892 122.820 0.027 0.000 1.933 57 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 57 A C 1.987 179.645 177.584 0.123 0.000 1.175 57 A CA 1.829 53.895 52.037 0.048 0.000 0.628 57 A CB -0.722 18.287 19.000 0.016 0.000 0.814 57 A HN 0.377 nan 8.150 nan 0.000 0.444 58 H N -0.345 118.776 119.070 0.085 0.000 2.389 58 H HA 0.019 4.574 4.556 -0.003 0.000 0.299 58 H C 2.151 177.578 175.328 0.165 0.000 1.081 58 H CA 1.596 57.768 56.048 0.208 0.000 1.345 58 H CB -0.549 29.461 29.762 0.413 0.000 1.393 58 H HN 0.334 nan 8.280 nan 0.000 0.520 59 G N 0.302 109.150 108.800 0.079 0.000 2.422 59 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.218 59 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.218 59 G C 1.606 176.503 174.900 -0.006 0.000 1.146 59 G CA 0.832 45.935 45.100 0.005 0.000 0.769 59 G HN 0.399 nan 8.290 nan 0.000 0.547 60 K N 0.348 120.757 120.400 0.016 0.000 2.097 60 K HA -0.007 4.311 4.320 -0.003 0.000 0.206 60 K C 2.495 179.109 176.600 0.024 0.000 1.049 60 K CA 1.128 57.428 56.287 0.022 0.000 0.933 60 K CB -0.092 32.423 32.500 0.025 0.000 0.717 60 K HN 0.195 nan 8.250 nan 0.000 0.442 61 K N 0.476 120.878 120.400 0.002 0.000 2.097 61 K HA -0.065 4.253 4.320 -0.003 0.000 0.205 61 K C 2.061 178.655 176.600 -0.010 0.000 1.050 61 K CA 0.969 57.261 56.287 0.010 0.000 0.938 61 K CB -0.012 32.512 32.500 0.040 0.000 0.718 61 K HN -0.067 nan 8.250 nan 0.000 0.442 62 V N 1.463 121.322 119.914 -0.092 0.000 2.295 62 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 62 V C 2.350 178.491 176.094 0.077 0.000 1.049 62 V CA 2.082 64.361 62.300 -0.035 0.000 1.024 62 V CB -0.639 31.133 31.823 -0.086 0.000 0.648 62 V HN 0.346 nan 8.190 nan 0.000 0.447 63 A N -0.112 122.770 122.820 0.103 0.000 1.933 63 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 63 A C 1.963 179.689 177.584 0.236 0.000 1.175 63 A CA 2.005 54.171 52.037 0.215 0.000 0.628 63 A CB -0.584 18.507 19.000 0.151 0.000 0.814 63 A HN 0.551 nan 8.150 nan 0.000 0.444 64 D N 0.132 120.619 120.400 0.145 0.000 2.144 64 D HA -0.023 4.615 4.640 -0.003 0.000 0.200 64 D C 2.197 178.572 176.300 0.125 0.000 0.978 64 D CA 1.444 55.524 54.000 0.134 0.000 0.833 64 D CB -0.449 40.405 40.800 0.090 0.000 0.961 64 D HN 0.428 nan 8.370 nan 0.000 0.470 65 A N 0.575 123.458 122.820 0.105 0.000 1.933 65 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 65 A C 2.341 179.977 177.584 0.086 0.000 1.175 65 A CA 0.826 52.912 52.037 0.081 0.000 0.628 65 A CB -0.677 18.363 19.000 0.067 0.000 0.814 65 A HN 0.201 nan 8.150 nan 0.000 0.444 66 L N -0.945 120.357 121.223 0.132 0.000 2.109 66 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 66 L C 2.700 179.553 176.870 -0.028 0.000 1.086 66 L CA 1.562 56.474 54.840 0.121 0.000 0.760 66 L CB -0.728 41.498 42.059 0.279 0.000 0.910 66 L HN 0.314 nan 8.230 nan 0.000 0.437 67 T N -1.290 113.317 114.554 0.089 0.000 2.821 67 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 67 T C 1.920 176.625 174.700 0.008 0.000 1.046 67 T CA 1.811 63.933 62.100 0.037 0.000 1.139 67 T CB -0.209 68.832 68.868 0.289 0.000 0.871 67 T HN 0.307 nan 8.240 nan 0.000 0.454 68 T N 1.967 116.567 114.554 0.077 0.000 2.746 68 T HA -0.057 4.291 4.350 -0.003 0.000 0.267 68 T C 2.382 177.188 174.700 0.178 0.000 1.039 68 T CA 1.216 63.394 62.100 0.130 0.000 1.142 68 T CB -0.528 68.389 68.868 0.082 0.000 0.866 68 T HN 0.436 nan 8.240 nan 0.000 0.444 69 A N 0.941 123.818 122.820 0.096 0.000 1.902 69 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 69 A C 2.561 180.193 177.584 0.079 0.000 1.181 69 A CA 1.421 53.535 52.037 0.128 0.000 0.623 69 A CB -1.010 18.081 19.000 0.152 0.000 0.818 69 A HN 0.369 nan 8.150 nan 0.000 0.443 70 V N -0.222 119.621 119.914 -0.119 0.000 2.469 70 V HA -0.246 3.873 4.120 -0.003 0.000 0.251 70 V C 2.890 178.865 176.094 -0.198 0.000 1.064 70 V CA 1.871 63.965 62.300 -0.343 0.000 1.066 70 V CB -1.118 30.309 31.823 -0.660 0.000 0.667 70 V HN 0.609 nan 8.190 nan 0.000 0.461 71 A N -1.143 121.605 122.820 -0.120 0.000 2.119 71 A HA -0.080 4.239 4.320 -0.003 0.000 0.216 71 A C 1.236 178.561 177.584 -0.432 0.000 1.152 71 A CA 0.955 52.858 52.037 -0.223 0.000 0.708 71 A CB -0.457 18.430 19.000 -0.189 0.000 0.805 71 A HN 0.733 nan 8.150 nan 0.000 0.460 72 H N -1.265 117.778 119.070 -0.045 0.000 2.591 72 H HA 0.390 4.944 4.556 -0.003 0.000 0.241 72 H C 0.818 176.133 175.328 -0.021 0.000 1.292 72 H CA -0.411 55.620 56.048 -0.028 0.000 1.022 72 H CB 0.042 29.794 29.762 -0.017 0.000 1.875 72 H HN 0.226 nan 8.280 nan 0.000 0.570 73 L N -0.133 121.101 121.223 0.018 0.000 2.187 73 L HA -0.192 4.146 4.340 -0.003 0.000 0.213 73 L C 0.853 177.738 176.870 0.025 0.000 1.100 73 L CA 1.665 56.517 54.840 0.020 0.000 0.765 73 L CB 0.012 42.045 42.059 -0.044 0.000 0.904 73 L HN 0.463 nan 8.230 nan 0.000 0.437 74 D N -1.752 118.658 120.400 0.018 0.000 2.347 74 D HA -0.079 4.559 4.640 -0.003 0.000 0.213 74 D C 0.469 176.786 176.300 0.028 0.000 0.985 74 D CA 0.513 54.521 54.000 0.014 0.000 0.879 74 D CB 0.117 40.918 40.800 0.002 0.000 0.919 74 D HN 0.091 nan 8.370 nan 0.000 0.526 75 D N -0.164 120.269 120.400 0.055 0.000 2.849 75 D HA 0.162 4.800 4.640 -0.003 0.000 0.314 75 D C 0.841 177.162 176.300 0.034 0.000 1.210 75 D CA -0.215 53.810 54.000 0.041 0.000 0.756 75 D CB 0.078 40.908 40.800 0.049 0.000 1.222 75 D HN -0.036 nan 8.370 nan 0.000 0.521 76 L N 0.811 122.047 121.223 0.022 0.000 2.056 76 L HA 0.021 4.359 4.340 -0.003 0.000 0.207 76 L C -0.615 176.234 176.870 -0.035 0.000 1.078 76 L CA 1.095 55.937 54.840 0.003 0.000 0.749 76 L CB -1.097 40.962 42.059 -0.001 0.000 0.901 76 L HN 0.233 nan 8.230 nan 0.000 0.433 77 P HA -0.147 nan 4.420 nan 0.000 0.215 77 P C 1.564 178.828 177.300 -0.060 0.000 1.153 77 P CA 1.740 64.807 63.100 -0.055 0.000 0.853 77 P CB -0.131 31.541 31.700 -0.048 0.000 0.788 78 G N -0.102 108.666 108.800 -0.053 0.000 2.394 78 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.214 78 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.214 78 G C 1.639 176.480 174.900 -0.099 0.000 1.176 78 G CA 0.814 45.876 45.100 -0.065 0.000 0.786 78 G HN 0.301 nan 8.290 nan 0.000 0.533 79 A N 0.050 122.790 122.820 -0.133 0.000 2.019 79 A HA 0.234 4.552 4.320 -0.003 0.000 0.219 79 A C 2.057 179.566 177.584 -0.125 0.000 1.164 79 A CA 0.899 52.808 52.037 -0.213 0.000 0.644 79 A CB -0.192 18.625 19.000 -0.305 0.000 0.805 79 A HN 0.359 nan 8.150 nan 0.000 0.449 80 L N -0.014 121.158 121.223 -0.084 0.000 2.857 80 L HA 0.048 4.386 4.340 -0.003 0.000 0.249 80 L C 2.182 179.019 176.870 -0.055 0.000 1.172 80 L CA 0.569 55.373 54.840 -0.061 0.000 0.980 80 L CB 0.122 42.142 42.059 -0.065 0.000 1.299 80 L HN 0.465 nan 8.230 nan 0.000 0.535 81 S N 0.943 116.605 115.700 -0.063 0.000 2.372 81 S HA -0.299 4.170 4.470 -0.003 0.000 0.227 81 S C 2.164 176.735 174.600 -0.049 0.000 1.044 81 S CA 1.348 59.510 58.200 -0.064 0.000 1.050 81 S CB -0.396 62.765 63.200 -0.065 0.000 0.901 81 S HN 0.407 nan 8.310 nan 0.000 0.447 82 A N 1.825 124.628 122.820 -0.028 0.000 1.933 82 A HA 0.176 4.494 4.320 -0.003 0.000 0.218 82 A C 2.336 179.941 177.584 0.035 0.000 1.175 82 A CA 1.369 53.403 52.037 -0.004 0.000 0.628 82 A CB -0.807 18.197 19.000 0.005 0.000 0.814 82 A HN 0.541 nan 8.150 nan 0.000 0.444 83 L N -0.800 120.459 121.223 0.059 0.000 2.291 83 L HA -0.095 4.243 4.340 -0.003 0.000 0.214 83 L C 2.800 179.787 176.870 0.195 0.000 1.120 83 L CA 1.144 56.085 54.840 0.169 0.000 0.799 83 L CB -0.288 41.847 42.059 0.127 0.000 0.925 83 L HN 0.478 nan 8.230 nan 0.000 0.446 84 S N -0.101 115.618 115.700 0.032 0.000 2.368 84 S HA -0.188 4.280 4.470 -0.003 0.000 0.224 84 S C 1.537 176.111 174.600 -0.044 0.000 1.029 84 S CA 1.520 59.696 58.200 -0.041 0.000 0.988 84 S CB -0.051 63.085 63.200 -0.107 0.000 0.838 84 S HN 0.388 nan 8.310 nan 0.000 0.462 85 D N 1.138 121.506 120.400 -0.053 0.000 2.097 85 D HA -0.033 4.605 4.640 -0.003 0.000 0.197 85 D C 1.959 178.278 176.300 0.032 0.000 0.984 85 D CA 0.701 54.650 54.000 -0.085 0.000 0.826 85 D CB -0.358 40.388 40.800 -0.091 0.000 0.973 85 D HN 0.267 nan 8.370 nan 0.000 0.460 86 L N 0.105 121.363 121.223 0.059 0.000 1.989 86 L HA -0.270 4.068 4.340 -0.003 0.000 0.211 86 L C 2.034 178.884 176.870 -0.034 0.000 1.071 86 L CA 1.852 56.702 54.840 0.016 0.000 0.749 86 L CB -0.328 41.722 42.059 -0.016 0.000 0.890 86 L HN 0.228 nan 8.230 nan 0.000 0.431 87 H N -0.906 118.201 119.070 0.060 0.000 2.363 87 H HA -0.028 4.527 4.556 -0.003 0.000 0.301 87 H C 2.085 177.462 175.328 0.082 0.000 1.074 87 H CA 1.457 57.565 56.048 0.100 0.000 1.354 87 H CB -0.106 29.762 29.762 0.176 0.000 1.397 87 H HN 0.468 nan 8.280 nan 0.000 0.516 88 A N -0.107 122.744 122.820 0.051 0.000 1.850 88 A HA -0.112 4.207 4.320 -0.003 0.000 0.212 88 A C 1.895 179.565 177.584 0.144 0.000 1.208 88 A CA 1.004 52.948 52.037 -0.156 0.000 0.609 88 A CB -0.758 17.953 19.000 -0.482 0.000 0.860 88 A HN 0.332 nan 8.150 nan 0.000 0.448 89 Y N 0.197 120.479 120.300 -0.030 0.000 2.130 89 Y HA -0.057 4.491 4.550 -0.003 0.000 0.287 89 Y C 2.501 178.415 175.900 0.024 0.000 1.124 89 Y CA 1.753 59.858 58.100 0.008 0.000 1.118 89 Y CB -0.314 38.140 38.460 -0.010 0.000 0.994 89 Y HN 0.330 nan 8.280 nan 0.000 0.497 90 K N -0.379 120.124 120.400 0.172 0.000 2.044 90 K HA -0.029 4.289 4.320 -0.003 0.000 0.204 90 K C 1.914 178.535 176.600 0.035 0.000 1.045 90 K CA 1.085 57.407 56.287 0.059 0.000 0.951 90 K CB -0.275 32.244 32.500 0.033 0.000 0.738 90 K HN 0.239 nan 8.250 nan 0.000 0.443 91 L N 0.655 121.899 121.223 0.036 0.000 2.270 91 L HA 0.100 4.438 4.340 -0.003 0.000 0.210 91 L C 0.256 177.227 176.870 0.167 0.000 1.104 91 L CA 0.247 55.117 54.840 0.051 0.000 0.804 91 L CB -0.136 41.903 42.059 -0.035 0.000 0.937 91 L HN 0.205 nan 8.230 nan 0.000 0.450 92 R N -0.204 120.430 120.500 0.223 0.000 3.264 92 R HA -0.129 4.209 4.340 -0.003 0.000 0.251 92 R C -0.510 176.027 176.300 0.396 0.000 0.971 92 R CA -0.121 56.176 56.100 0.329 0.000 0.658 92 R CB -2.550 27.881 30.300 0.217 0.000 1.095 92 R HN 0.095 nan 8.270 nan 0.000 0.443 93 V N 1.477 121.635 119.914 0.406 0.000 2.529 93 V HA -0.018 4.100 4.120 -0.003 0.000 0.292 93 V C 1.179 177.493 176.094 0.368 0.000 1.028 93 V CA -0.035 62.427 62.300 0.271 0.000 1.074 93 V CB 1.071 32.922 31.823 0.047 0.000 0.958 93 V HN 0.191 nan 8.190 nan 0.000 0.481 94 D N 7.080 127.637 120.400 0.261 0.000 2.450 94 D HA 0.065 4.704 4.640 -0.003 0.000 0.247 94 D C -1.447 175.002 176.300 0.250 0.000 1.162 94 D CA -1.561 52.549 54.000 0.183 0.000 0.879 94 D CB 1.827 42.730 40.800 0.171 0.000 1.163 94 D HN 0.243 nan 8.370 nan 0.000 0.472 95 P HA -0.178 nan 4.420 nan 0.000 0.217 95 P C 1.601 179.091 177.300 0.318 0.000 1.151 95 P CA 0.571 63.891 63.100 0.366 0.000 0.849 95 P CB 0.293 32.088 31.700 0.158 0.000 0.787 96 V N -0.454 119.550 119.914 0.150 0.000 2.453 96 V HA -0.294 3.824 4.120 -0.003 0.000 0.252 96 V C 1.949 178.054 176.094 0.020 0.000 1.068 96 V CA 2.146 64.487 62.300 0.069 0.000 1.070 96 V CB -1.424 30.417 31.823 0.031 0.000 0.664 96 V HN 0.157 nan 8.190 nan 0.000 0.461 97 N N -0.321 118.372 118.700 -0.011 0.000 2.223 97 N HA -0.123 4.616 4.740 -0.003 0.000 0.185 97 N C 1.522 176.872 175.510 -0.266 0.000 1.016 97 N CA 1.290 54.230 53.050 -0.182 0.000 0.863 97 N CB -0.334 37.945 38.487 -0.347 0.000 0.983 97 N HN 0.498 nan 8.380 nan 0.000 0.429 98 F N 1.124 121.035 119.950 -0.065 0.000 2.171 98 F HA -0.082 4.444 4.527 -0.003 0.000 0.300 98 F C 2.029 177.787 175.800 -0.071 0.000 1.090 98 F CA 1.014 58.973 58.000 -0.068 0.000 1.293 98 F CB -0.110 38.859 39.000 -0.051 0.000 1.013 98 F HN -0.019 nan 8.300 nan 0.000 0.486 99 K N 0.286 120.734 120.400 0.080 0.000 2.057 99 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 99 K C 2.008 178.566 176.600 -0.069 0.000 1.050 99 K CA 1.203 57.501 56.287 0.018 0.000 0.935 99 K CB -0.406 32.085 32.500 -0.016 0.000 0.715 99 K HN 0.284 nan 8.250 nan 0.000 0.439 100 L N 0.631 121.732 121.223 -0.203 0.000 2.017 100 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 100 L C 2.477 179.269 176.870 -0.130 0.000 1.073 100 L CA 0.710 55.316 54.840 -0.389 0.000 0.745 100 L CB -0.537 41.152 42.059 -0.617 0.000 0.894 100 L HN 0.168 nan 8.230 nan 0.000 0.432 101 L N -0.537 120.611 121.223 -0.125 0.000 2.056 101 L HA -0.125 4.214 4.340 -0.003 0.000 0.207 101 L C 2.594 179.382 176.870 -0.136 0.000 1.078 101 L CA 1.674 56.442 54.840 -0.120 0.000 0.749 101 L CB -0.518 41.438 42.059 -0.172 0.000 0.901 101 L HN 0.058 nan 8.230 nan 0.000 0.433 102 S N -1.091 114.544 115.700 -0.109 0.000 2.370 102 S HA -0.274 4.194 4.470 -0.003 0.000 0.226 102 S C 1.969 176.541 174.600 -0.047 0.000 1.033 102 S CA 1.404 59.511 58.200 -0.154 0.000 1.011 102 S CB -0.716 62.505 63.200 0.036 0.000 0.852 102 S HN 0.698 nan 8.310 nan 0.000 0.457 103 H N 0.062 119.120 119.070 -0.019 0.000 2.319 103 H HA -0.119 4.436 4.556 -0.003 0.000 0.299 103 H C 1.963 177.313 175.328 0.037 0.000 1.092 103 H CA 1.778 57.859 56.048 0.054 0.000 1.302 103 H CB -0.294 29.512 29.762 0.074 0.000 1.373 103 H HN 0.409 nan 8.280 nan 0.000 0.497 104 C N 0.711 119.955 119.300 -0.093 0.000 2.432 104 C HA -0.066 4.392 4.460 -0.003 0.000 0.280 104 C C 2.831 177.705 174.990 -0.193 0.000 1.353 104 C CA -0.044 58.876 59.018 -0.164 0.000 1.766 104 C CB -0.985 26.733 27.740 -0.037 0.000 1.924 104 C HN 0.481 nan 8.230 nan 0.000 0.509 105 L N 0.430 121.523 121.223 -0.218 0.000 2.056 105 L HA -0.013 4.325 4.340 -0.003 0.000 0.207 105 L C 2.323 179.139 176.870 -0.090 0.000 1.078 105 L CA 1.670 56.364 54.840 -0.243 0.000 0.749 105 L CB -1.074 40.602 42.059 -0.637 0.000 0.901 105 L HN 0.308 nan 8.230 nan 0.000 0.433 106 L N -1.980 119.230 121.223 -0.022 0.000 2.046 106 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 106 L C 2.427 179.176 176.870 -0.202 0.000 1.077 106 L CA 0.697 55.604 54.840 0.111 0.000 0.747 106 L CB -0.565 41.629 42.059 0.226 0.000 0.896 106 L HN 0.040 nan 8.230 nan 0.000 0.432 107 V N -0.489 119.248 119.914 -0.295 0.000 2.343 107 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 107 V C 2.549 178.457 176.094 -0.310 0.000 1.051 107 V CA 2.347 64.437 62.300 -0.349 0.000 1.036 107 V CB -0.770 30.837 31.823 -0.359 0.000 0.654 107 V HN 0.498 nan 8.190 nan 0.000 0.451 108 T N 0.333 114.744 114.554 -0.239 0.000 2.746 108 T HA -0.141 4.208 4.350 -0.003 0.000 0.267 108 T C 1.834 176.373 174.700 -0.268 0.000 1.039 108 T CA 1.347 63.319 62.100 -0.213 0.000 1.142 108 T CB -0.292 68.465 68.868 -0.185 0.000 0.866 108 T HN 0.178 nan 8.240 nan 0.000 0.444 109 L N 1.051 122.128 121.223 -0.243 0.000 2.141 109 L HA 0.143 4.481 4.340 -0.003 0.000 0.209 109 L C 2.746 179.421 176.870 -0.324 0.000 1.094 109 L CA 1.219 55.948 54.840 -0.186 0.000 0.763 109 L CB -1.264 40.824 42.059 0.048 0.000 0.908 109 L HN 0.233 nan 8.230 nan 0.000 0.437 110 A N -1.637 120.755 122.820 -0.712 0.000 1.898 110 A HA -0.206 4.113 4.320 -0.003 0.000 0.216 110 A C 2.471 179.791 177.584 -0.441 0.000 1.181 110 A CA 1.656 53.124 52.037 -0.949 0.000 0.620 110 A CB -1.228 17.020 19.000 -1.254 0.000 0.819 110 A HN 0.501 nan 8.150 nan 0.000 0.442 111 C N -1.286 117.792 119.300 -0.370 0.000 2.413 111 C HA -0.099 4.359 4.460 -0.003 0.000 0.277 111 C C 2.524 177.265 174.990 -0.415 0.000 1.265 111 C CA 1.087 59.895 59.018 -0.350 0.000 1.752 111 C CB -1.450 26.073 27.740 -0.361 0.000 1.998 111 C HN 0.643 nan 8.230 nan 0.000 0.489 112 H N -2.094 116.776 119.070 -0.334 0.000 2.520 112 H HA 0.061 4.615 4.556 -0.003 0.000 0.279 112 H C 0.101 175.144 175.328 -0.475 0.000 0.990 112 H CA 0.959 56.783 56.048 -0.373 0.000 1.288 112 H CB 0.131 29.616 29.762 -0.461 0.000 1.446 112 H HN 0.584 nan 8.280 nan 0.000 0.538 113 H N 0.518 119.562 119.070 -0.042 0.000 2.379 113 H HA 0.127 4.681 4.556 -0.002 0.000 0.229 113 H C -1.663 173.683 175.328 0.030 0.000 1.423 113 H CA -1.399 54.658 56.048 0.014 0.000 1.375 113 H CB 1.152 30.952 29.762 0.063 0.000 1.592 113 H HN 0.181 nan 8.280 nan 0.000 0.507 114 P HA -0.147 nan 4.420 nan 0.000 0.218 114 P C 1.259 178.642 177.300 0.137 0.000 1.149 114 P CA 1.190 64.331 63.100 0.068 0.000 0.817 114 P CB 0.537 32.232 31.700 -0.008 0.000 0.785 115 T N 0.353 114.974 114.554 0.112 0.000 2.777 115 T HA -0.078 4.270 4.350 -0.003 0.000 0.266 115 T C 1.498 176.280 174.700 0.136 0.000 1.040 115 T CA 1.424 63.588 62.100 0.107 0.000 1.141 115 T CB -0.386 68.528 68.868 0.077 0.000 0.868 115 T HN 0.151 nan 8.240 nan 0.000 0.444 116 E N 0.564 120.874 120.200 0.183 0.000 2.358 116 E HA 0.130 4.479 4.350 -0.003 0.000 0.195 116 E C 0.521 177.239 176.600 0.196 0.000 1.010 116 E CA 0.016 56.516 56.400 0.166 0.000 0.856 116 E CB -0.354 29.448 29.700 0.170 0.000 0.795 116 E HN 0.413 nan 8.360 nan 0.000 0.504 117 F N 2.686 122.681 119.950 0.074 0.000 2.651 117 F HA 0.067 4.592 4.527 -0.002 0.000 0.369 117 F C 0.462 176.309 175.800 0.079 0.000 1.187 117 F CA -0.358 57.684 58.000 0.069 0.000 1.335 117 F CB -0.694 38.333 39.000 0.045 0.000 1.707 117 F HN -0.204 nan 8.300 nan 0.000 0.637 118 T N 0.159 114.676 114.554 -0.062 0.000 2.816 118 T HA 0.265 4.614 4.350 -0.003 0.000 0.282 118 T C -1.557 173.055 174.700 -0.146 0.000 0.993 118 T CA -1.656 60.409 62.100 -0.059 0.000 0.994 118 T CB 1.231 70.085 68.868 -0.024 0.000 1.025 118 T HN 0.050 nan 8.240 nan 0.000 0.529 119 P HA -0.032 nan 4.420 nan 0.000 0.216 119 P C 1.615 178.846 177.300 -0.117 0.000 1.150 119 P CA 1.471 64.518 63.100 -0.088 0.000 0.837 119 P CB -0.290 31.379 31.700 -0.052 0.000 0.786 120 A N -0.868 121.900 122.820 -0.087 0.000 1.898 120 A HA -0.125 4.194 4.320 -0.003 0.000 0.216 120 A C 2.317 179.853 177.584 -0.080 0.000 1.181 120 A CA 1.569 53.562 52.037 -0.073 0.000 0.620 120 A CB -1.569 17.401 19.000 -0.049 0.000 0.819 120 A HN 0.020 nan 8.150 nan 0.000 0.442 121 V N -0.502 119.353 119.914 -0.099 0.000 2.358 121 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 121 V C 2.410 178.428 176.094 -0.126 0.000 1.047 121 V CA 2.198 64.440 62.300 -0.096 0.000 1.035 121 V CB -1.008 30.766 31.823 -0.081 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.217 119.011 119.070 -0.459 0.000 2.319 122 H HA -0.208 4.346 4.556 -0.003 0.000 0.299 122 H C 2.228 177.470 175.328 -0.144 0.000 1.092 122 H CA 1.514 57.264 56.048 -0.497 0.000 1.302 122 H CB 0.104 29.458 29.762 -0.681 0.000 1.373 122 H HN 0.425 nan 8.280 nan 0.000 0.497 123 A N 0.015 122.794 122.820 -0.067 0.000 1.898 123 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 123 A C 2.587 180.169 177.584 -0.004 0.000 1.181 123 A CA 1.649 53.644 52.037 -0.069 0.000 0.620 123 A CB -0.648 18.291 19.000 -0.101 0.000 0.819 123 A HN 0.487 nan 8.150 nan 0.000 0.442 124 S N -0.328 115.362 115.700 -0.016 0.000 2.368 124 S HA -0.082 4.386 4.470 -0.003 0.000 0.224 124 S C 1.769 176.366 174.600 -0.005 0.000 1.029 124 S CA 1.270 59.460 58.200 -0.017 0.000 0.988 124 S CB -0.328 62.847 63.200 -0.041 0.000 0.838 124 S HN 0.348 nan 8.310 nan 0.000 0.462 125 L N 1.927 123.151 121.223 0.001 0.000 2.046 125 L HA -0.080 4.259 4.340 -0.003 0.000 0.208 125 L C 2.090 178.927 176.870 -0.056 0.000 1.077 125 L CA 1.677 56.474 54.840 -0.070 0.000 0.747 125 L CB -1.187 40.916 42.059 0.074 0.000 0.896 125 L HN 0.280 nan 8.230 nan 0.000 0.432 126 D N -0.816 119.675 120.400 0.152 0.000 2.117 126 D HA -0.194 4.444 4.640 -0.003 0.000 0.197 126 D C 2.142 178.526 176.300 0.139 0.000 0.987 126 D CA 1.201 55.342 54.000 0.234 0.000 0.829 126 D CB 0.186 41.127 40.800 0.234 0.000 0.961 126 D HN 0.192 nan 8.370 nan 0.000 0.460 127 K N -0.737 119.712 120.400 0.081 0.000 2.057 127 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 127 K C 1.978 178.621 176.600 0.071 0.000 1.049 127 K CA 0.851 57.175 56.287 0.061 0.000 0.931 127 K CB -0.304 32.218 32.500 0.038 0.000 0.714 127 K HN 0.198 nan 8.250 nan 0.000 0.440 128 F N 1.286 121.156 119.950 -0.133 0.000 2.051 128 F HA -0.181 4.344 4.527 -0.003 0.000 0.296 128 F C 1.751 177.501 175.800 -0.083 0.000 1.122 128 F CA 1.401 59.283 58.000 -0.195 0.000 1.201 128 F CB -0.738 38.026 39.000 -0.392 0.000 0.978 128 F HN -0.083 nan 8.300 nan 0.000 0.472 129 F N 0.177 120.034 119.950 -0.154 0.000 2.202 129 F HA -0.248 4.277 4.527 -0.003 0.000 0.301 129 F C 2.376 178.086 175.800 -0.151 0.000 1.082 129 F CA 1.349 59.204 58.000 -0.242 0.000 1.313 129 F CB -0.977 38.016 39.000 -0.012 0.000 1.024 129 F HN -0.032 nan 8.300 nan 0.000 0.495 130 T N -0.315 114.299 114.554 0.099 0.000 2.904 130 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 130 T C 2.205 176.888 174.700 -0.027 0.000 1.059 130 T CA 0.970 63.098 62.100 0.047 0.000 1.137 130 T CB -0.383 68.519 68.868 0.057 0.000 0.879 130 T HN 0.323 nan 8.240 nan 0.000 0.467 131 A N 1.086 123.876 122.820 -0.052 0.000 1.898 131 A HA -0.017 4.301 4.320 -0.003 0.000 0.216 131 A C 2.556 180.065 177.584 -0.125 0.000 1.181 131 A CA 1.155 53.150 52.037 -0.070 0.000 0.620 131 A CB -0.976 18.006 19.000 -0.031 0.000 0.819 131 A HN 0.341 nan 8.150 nan 0.000 0.442 132 V N -0.055 119.737 119.914 -0.204 0.000 2.343 132 V HA -0.216 3.903 4.120 -0.003 0.000 0.247 132 V C 2.794 178.779 176.094 -0.181 0.000 1.051 132 V CA 2.335 64.506 62.300 -0.215 0.000 1.036 132 V CB -0.774 30.864 31.823 -0.308 0.000 0.654 132 V HN 0.561 nan 8.190 nan 0.000 0.451 133 S N -0.438 115.174 115.700 -0.147 0.000 2.382 133 S HA -0.208 4.260 4.470 -0.003 0.000 0.228 133 S C 2.076 176.452 174.600 -0.374 0.000 1.027 133 S CA 1.921 59.969 58.200 -0.253 0.000 0.991 133 S CB -0.428 62.727 63.200 -0.075 0.000 0.823 133 S HN 0.675 nan 8.310 nan 0.000 0.469 134 T N 2.087 116.512 114.554 -0.216 0.000 2.746 134 T HA -0.067 4.282 4.350 -0.003 0.000 0.267 134 T C 1.935 176.514 174.700 -0.202 0.000 1.039 134 T CA 1.264 63.255 62.100 -0.182 0.000 1.142 134 T CB -0.406 68.399 68.868 -0.105 0.000 0.866 134 T HN 0.186 nan 8.240 nan 0.000 0.444 135 V N 1.637 121.440 119.914 -0.186 0.000 2.343 135 V HA -0.082 4.036 4.120 -0.003 0.000 0.247 135 V C 2.394 178.354 176.094 -0.224 0.000 1.051 135 V CA 1.399 63.597 62.300 -0.170 0.000 1.036 135 V CB -0.639 31.106 31.823 -0.130 0.000 0.654 135 V HN 0.475 nan 8.190 nan 0.000 0.451 136 L N 0.688 121.731 121.223 -0.300 0.000 2.456 136 L HA -0.078 4.260 4.340 -0.003 0.000 0.224 136 L C 2.034 178.639 176.870 -0.440 0.000 1.148 136 L CA 1.717 56.347 54.840 -0.350 0.000 0.825 136 L CB -0.840 40.980 42.059 -0.399 0.000 0.937 136 L HN 0.600 nan 8.230 nan 0.000 0.450 137 T N -5.917 108.351 114.554 -0.475 0.000 3.084 137 T HA 0.050 4.398 4.350 -0.003 0.000 0.270 137 T C 1.649 176.180 174.700 -0.282 0.000 1.008 137 T CA 0.348 62.201 62.100 -0.411 0.000 0.900 137 T CB 0.208 68.894 68.868 -0.303 0.000 1.084 137 T HN 0.262 nan 8.240 nan 0.000 0.538 138 S N 1.669 117.226 115.700 -0.239 0.000 2.469 138 S HA -0.057 4.411 4.470 -0.003 0.000 0.238 138 S C 1.754 176.266 174.600 -0.146 0.000 0.998 138 S CA 0.635 58.742 58.200 -0.154 0.000 0.957 138 S CB -0.472 62.648 63.200 -0.134 0.000 0.764 138 S HN 0.521 nan 8.310 nan 0.000 0.514 139 K N -0.102 120.150 120.400 -0.247 0.000 2.525 139 K HA 0.105 4.423 4.320 -0.003 0.000 0.192 139 K C 0.878 177.418 176.600 -0.100 0.000 1.029 139 K CA 0.352 56.514 56.287 -0.208 0.000 1.029 139 K CB -0.096 32.237 32.500 -0.278 0.000 0.814 139 K HN 0.633 nan 8.250 nan 0.000 0.503 140 Y N 0.222 120.518 120.300 -0.007 0.000 2.448 140 Y HA -0.015 4.534 4.550 -0.003 0.000 0.289 140 Y C 0.828 176.729 175.900 0.001 0.000 1.114 140 Y CA -0.319 57.787 58.100 0.011 0.000 1.235 140 Y CB 0.500 38.965 38.460 0.008 0.000 1.045 140 Y HN 0.016 nan 8.280 nan 0.000 0.554 141 R N 0.000 120.575 120.500 0.125 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 56.141 56.100 0.069 0.000 0.921 141 R CB 0.000 30.334 30.300 0.058 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535