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_A 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 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 2.648 123.871 121.223 0.000 0.000 3.000 2 L HA 0.004 4.345 4.340 0.000 0.000 0.682 2 L C 0.236 177.098 176.870 -0.013 0.000 1.047 2 L CA 1.396 56.235 54.840 -0.003 0.000 1.334 2 L CB -1.859 40.205 42.059 0.007 0.000 1.859 2 L HN 1.240 nan 8.230 nan 0.000 0.890 3 S N 2.553 118.242 115.700 -0.018 0.000 2.632 3 S HA 0.774 5.244 4.470 0.000 0.000 0.271 3 S C -1.341 173.241 174.600 -0.029 0.000 1.260 3 S CA -0.689 57.498 58.200 -0.021 0.000 1.010 3 S CB 1.607 64.795 63.200 -0.020 0.000 0.965 3 S HN 0.378 nan 8.310 nan 0.000 0.534 4 P HA 0.022 nan 4.420 nan 0.000 0.218 4 P C 1.458 178.736 177.300 -0.037 0.000 1.149 4 P CA 1.668 64.749 63.100 -0.032 0.000 0.817 4 P CB -0.167 31.518 31.700 -0.026 0.000 0.785 5 A N -0.277 122.523 122.820 -0.033 0.000 1.898 5 A HA -0.195 4.125 4.320 0.000 0.000 0.216 5 A C 2.009 179.567 177.584 -0.044 0.000 1.181 5 A CA 1.829 53.845 52.037 -0.035 0.000 0.620 5 A CB -1.278 17.704 19.000 -0.030 0.000 0.819 5 A HN 0.074 nan 8.150 nan 0.000 0.442 6 D N -0.252 120.120 120.400 -0.045 0.000 2.087 6 D HA -0.184 4.456 4.640 0.000 0.000 0.192 6 D C 1.928 178.177 176.300 -0.085 0.000 0.993 6 D CA 1.775 55.742 54.000 -0.055 0.000 0.828 6 D CB -0.318 40.457 40.800 -0.040 0.000 0.968 6 D HN 0.609 nan 8.370 nan 0.000 0.448 7 K N 0.282 120.630 120.400 -0.085 0.000 2.074 7 K HA -0.147 4.173 4.320 0.000 0.000 0.209 7 K C 1.935 178.467 176.600 -0.114 0.000 1.048 7 K CA 1.725 57.942 56.287 -0.117 0.000 0.926 7 K CB -0.133 32.312 32.500 -0.091 0.000 0.713 7 K HN -0.012 nan 8.250 nan 0.000 0.444 8 T N 0.868 115.376 114.554 -0.078 0.000 2.746 8 T HA -0.110 4.240 4.350 0.000 0.000 0.267 8 T C 1.465 176.128 174.700 -0.062 0.000 1.039 8 T CA 1.842 63.904 62.100 -0.062 0.000 1.142 8 T CB -0.415 68.426 68.868 -0.044 0.000 0.866 8 T HN 0.455 nan 8.240 nan 0.000 0.444 9 N N 0.522 119.184 118.700 -0.063 0.000 2.166 9 N HA -0.068 4.672 4.740 0.000 0.000 0.186 9 N C 1.655 177.127 175.510 -0.064 0.000 1.019 9 N CA 0.800 53.819 53.050 -0.052 0.000 0.856 9 N CB -0.115 38.342 38.487 -0.051 0.000 0.993 9 N HN 0.209 nan 8.380 nan 0.000 0.426 10 I N 1.817 122.307 120.570 -0.132 0.000 2.163 10 I HA -0.199 3.971 4.170 0.000 0.000 0.240 10 I C 2.041 178.068 176.117 -0.150 0.000 1.081 10 I CA 1.398 62.562 61.300 -0.228 0.000 1.353 10 I CB -1.067 36.627 38.000 -0.509 0.000 1.054 10 I HN 0.113 nan 8.210 nan 0.000 0.407 11 K N 0.691 121.003 120.400 -0.145 0.000 2.057 11 K HA -0.100 4.220 4.320 0.000 0.000 0.207 11 K C 2.297 178.902 176.600 0.008 0.000 1.049 11 K CA 1.589 57.831 56.287 -0.076 0.000 0.931 11 K CB -0.258 32.190 32.500 -0.087 0.000 0.714 11 K HN 0.203 nan 8.250 nan 0.000 0.440 12 S N 0.767 116.463 115.700 -0.008 0.000 2.368 12 S HA -0.137 4.333 4.470 0.000 0.000 0.225 12 S C 2.266 176.879 174.600 0.023 0.000 1.030 12 S CA 2.039 60.242 58.200 0.005 0.000 0.999 12 S CB -0.453 62.743 63.200 -0.007 0.000 0.844 12 S HN 0.586 nan 8.310 nan 0.000 0.459 13 T N -1.106 113.474 114.554 0.044 0.000 2.777 13 T HA -0.110 4.240 4.350 0.000 0.000 0.266 13 T C 1.584 176.330 174.700 0.078 0.000 1.040 13 T CA 0.680 62.810 62.100 0.051 0.000 1.141 13 T CB -0.587 68.346 68.868 0.108 0.000 0.868 13 T HN 0.550 nan 8.240 nan 0.000 0.444 14 W N 2.046 123.303 121.300 -0.071 0.000 2.388 14 W HA -0.089 4.571 4.660 0.000 0.000 0.294 14 W C 1.553 178.045 176.519 -0.045 0.000 1.212 14 W CA 1.237 58.557 57.345 -0.042 0.000 1.271 14 W CB -0.158 29.268 29.460 -0.056 0.000 1.126 14 W HN 0.321 nan 8.180 nan 0.000 0.535 15 D N 0.130 120.604 120.400 0.123 0.000 2.149 15 D HA -0.188 4.452 4.640 0.000 0.000 0.198 15 D C 2.062 178.348 176.300 -0.024 0.000 0.990 15 D CA 1.424 55.449 54.000 0.042 0.000 0.839 15 D CB -0.159 40.658 40.800 0.029 0.000 0.948 15 D HN 0.078 nan 8.370 nan 0.000 0.460 16 K N 0.798 121.156 120.400 -0.069 0.000 2.062 16 K HA -0.049 4.271 4.320 0.000 0.000 0.205 16 K C 2.152 178.652 176.600 -0.167 0.000 1.051 16 K CA 0.300 56.513 56.287 -0.123 0.000 0.941 16 K CB -0.491 31.875 32.500 -0.223 0.000 0.719 16 K HN 0.288 nan 8.250 nan 0.000 0.440 17 I N 0.407 120.806 120.570 -0.285 0.000 2.394 17 I HA -0.122 4.048 4.170 0.000 0.000 0.251 17 I C 1.396 177.411 176.117 -0.170 0.000 1.136 17 I CA 1.900 63.068 61.300 -0.220 0.000 1.425 17 I CB -1.397 36.409 38.000 -0.322 0.000 1.079 17 I HN 0.258 nan 8.210 nan 0.000 0.425 18 G N 1.672 110.353 108.800 -0.197 0.000 2.693 18 G HA2 -0.452 3.508 3.960 0.000 0.000 0.354 18 G HA3 -0.452 3.508 3.960 0.000 0.000 0.354 18 G C 1.230 176.018 174.900 -0.188 0.000 1.207 18 G CA 1.217 46.235 45.100 -0.137 0.000 0.958 18 G HN 0.765 nan 8.290 nan 0.000 0.560 19 G N -1.155 107.518 108.800 -0.211 0.000 2.625 19 G HA2 0.099 4.059 3.960 0.000 0.000 0.214 19 G HA3 0.099 4.059 3.960 0.000 0.000 0.214 19 G C 1.201 175.852 174.900 -0.415 0.000 1.132 19 G CA 1.368 46.296 45.100 -0.287 0.000 0.782 19 G HN 0.796 nan 8.290 nan 0.000 0.538 20 H N -0.144 118.685 119.070 -0.402 0.000 2.539 20 H HA 0.277 4.833 4.556 0.000 0.000 0.269 20 H C 2.620 177.409 175.328 -0.897 0.000 0.980 20 H CA 0.410 56.058 56.048 -0.667 0.000 1.152 20 H CB 0.265 29.432 29.762 -0.991 0.000 1.407 20 H HN 0.372 nan 8.280 nan 0.000 0.564 21 A N 1.254 123.757 122.820 -0.528 0.000 1.903 21 A HA -0.199 4.121 4.320 0.000 0.000 0.219 21 A C 2.769 180.245 177.584 -0.181 0.000 1.191 21 A CA 1.919 53.720 52.037 -0.394 0.000 0.638 21 A CB -1.246 17.625 19.000 -0.215 0.000 0.823 21 A HN 0.461 nan 8.150 nan 0.000 0.451 22 G N -0.545 108.178 108.800 -0.128 0.000 2.440 22 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 22 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 22 G C 1.179 176.058 174.900 -0.035 0.000 1.154 22 G CA 1.277 46.348 45.100 -0.049 0.000 0.767 22 G HN 0.489 nan 8.290 nan 0.000 0.552 23 D N -0.270 120.085 120.400 -0.076 0.000 2.117 23 D HA -0.080 4.560 4.640 0.000 0.000 0.197 23 D C 2.162 178.532 176.300 0.115 0.000 0.987 23 D CA 0.726 54.728 54.000 0.004 0.000 0.829 23 D CB -0.360 40.442 40.800 0.004 0.000 0.961 23 D HN 0.583 nan 8.370 nan 0.000 0.460 24 Y N 0.764 120.995 120.300 -0.115 0.000 2.224 24 Y HA -0.110 4.440 4.550 0.000 0.000 0.289 24 Y C 2.671 178.527 175.900 -0.073 0.000 1.146 24 Y CA 0.389 58.407 58.100 -0.136 0.000 1.182 24 Y CB -0.222 38.135 38.460 -0.172 0.000 0.983 24 Y HN 0.016 nan 8.280 nan 0.000 0.524 25 G N 0.202 109.071 108.800 0.115 0.000 2.421 25 G HA2 -0.222 3.739 3.960 0.000 0.000 0.216 25 G HA3 -0.222 3.739 3.960 0.000 0.000 0.216 25 G C 1.860 176.773 174.900 0.022 0.000 1.171 25 G CA 0.897 46.035 45.100 0.064 0.000 0.775 25 G HN 0.477 nan 8.290 nan 0.000 0.543 26 G N 0.350 109.167 108.800 0.029 0.000 2.418 26 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 26 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 26 G C 1.548 176.441 174.900 -0.012 0.000 1.158 26 G CA 1.200 46.308 45.100 0.014 0.000 0.771 26 G HN 0.537 nan 8.290 nan 0.000 0.545 27 E N 0.484 120.687 120.200 0.005 0.000 2.077 27 E HA -0.044 4.306 4.350 0.000 0.000 0.193 27 E C 2.763 179.322 176.600 -0.069 0.000 0.989 27 E CA 1.000 57.391 56.400 -0.016 0.000 0.800 27 E CB -0.258 29.450 29.700 0.015 0.000 0.746 27 E HN 0.324 nan 8.360 nan 0.000 0.452 28 A N 1.084 123.858 122.820 -0.076 0.000 1.933 28 A HA -0.152 4.169 4.320 0.000 0.000 0.218 28 A C 2.209 179.677 177.584 -0.193 0.000 1.175 28 A CA 1.059 53.023 52.037 -0.122 0.000 0.628 28 A CB -0.610 18.326 19.000 -0.107 0.000 0.814 28 A HN 0.335 nan 8.150 nan 0.000 0.444 29 L N -0.700 120.382 121.223 -0.235 0.000 2.056 29 L HA -0.185 4.155 4.340 0.000 0.000 0.207 29 L C 2.182 178.688 176.870 -0.606 0.000 1.078 29 L CA 1.448 55.985 54.840 -0.505 0.000 0.749 29 L CB -0.618 41.189 42.059 -0.420 0.000 0.901 29 L HN 0.319 nan 8.230 nan 0.000 0.433 30 D N 0.062 120.308 120.400 -0.257 0.000 2.092 30 D HA -0.188 4.452 4.640 0.000 0.000 0.193 30 D C 2.304 178.542 176.300 -0.104 0.000 0.994 30 D CA 1.249 55.189 54.000 -0.099 0.000 0.828 30 D CB -0.131 40.652 40.800 -0.029 0.000 0.963 30 D HN 0.226 nan 8.370 nan 0.000 0.450 31 R N -0.025 120.399 120.500 -0.126 0.000 2.105 31 R HA -0.079 4.261 4.340 0.000 0.000 0.239 31 R C 2.294 178.532 176.300 -0.103 0.000 1.135 31 R CA 1.464 57.498 56.100 -0.110 0.000 0.967 31 R CB -0.534 29.698 30.300 -0.114 0.000 0.861 31 R HN 0.196 nan 8.270 nan 0.000 0.442 32 T N 0.939 115.411 114.554 -0.138 0.000 2.737 32 T HA -0.082 4.268 4.350 0.000 0.000 0.265 32 T C 1.477 176.222 174.700 0.076 0.000 1.038 32 T CA 1.162 63.255 62.100 -0.012 0.000 1.144 32 T CB -0.231 68.548 68.868 -0.148 0.000 0.866 32 T HN 0.048 nan 8.240 nan 0.000 0.434 33 F N 1.946 121.925 119.950 0.048 0.000 2.171 33 F HA -0.018 4.509 4.527 0.000 0.000 0.300 33 F C 2.614 178.418 175.800 0.006 0.000 1.090 33 F CA 0.504 58.528 58.000 0.041 0.000 1.293 33 F CB -1.022 37.985 39.000 0.012 0.000 1.013 33 F HN 0.245 nan 8.300 nan 0.000 0.486 34 Q N -0.801 119.074 119.800 0.124 0.000 2.096 34 Q HA -0.087 4.253 4.340 0.000 0.000 0.197 34 Q C 2.365 178.311 176.000 -0.090 0.000 0.964 34 Q CA 1.562 57.377 55.803 0.020 0.000 0.838 34 Q CB -0.279 28.452 28.738 -0.012 0.000 0.906 34 Q HN 0.252 nan 8.270 nan 0.000 0.444 35 S N 0.013 115.571 115.700 -0.238 0.000 2.395 35 S HA 0.016 4.486 4.470 0.000 0.000 0.225 35 S C 0.197 174.359 174.600 -0.731 0.000 1.027 35 S CA 0.770 58.610 58.200 -0.601 0.000 0.965 35 S CB 0.157 62.765 63.200 -0.986 0.000 0.812 35 S HN 0.206 nan 8.310 nan 0.000 0.482 36 F N 1.490 121.496 119.950 0.093 0.000 2.564 36 F HA 0.351 4.878 4.527 0.000 0.000 0.361 36 F C -1.838 174.047 175.800 0.142 0.000 1.161 36 F CA -2.155 55.906 58.000 0.101 0.000 1.198 36 F CB 1.340 40.396 39.000 0.093 0.000 1.424 36 F HN -0.031 nan 8.300 nan 0.000 0.517 37 P HA -0.200 nan 4.420 nan 0.000 0.217 37 P C 1.481 178.891 177.300 0.183 0.000 1.148 37 P CA 1.579 64.782 63.100 0.172 0.000 0.828 37 P CB 0.122 31.884 31.700 0.102 0.000 0.783 38 T N 0.102 114.774 114.554 0.197 0.000 2.849 38 T HA -0.131 4.220 4.350 0.000 0.000 0.270 38 T C 1.844 176.691 174.700 0.244 0.000 1.066 38 T CA 2.235 64.440 62.100 0.175 0.000 1.130 38 T CB -1.039 67.925 68.868 0.160 0.000 0.864 38 T HN 0.434 nan 8.240 nan 0.000 0.481 39 T N 0.388 115.142 114.554 0.333 0.000 2.915 39 T HA -0.010 4.340 4.350 0.000 0.000 0.269 39 T C 1.744 176.747 174.700 0.506 0.000 1.071 39 T CA 0.776 63.151 62.100 0.460 0.000 1.132 39 T CB -0.281 68.876 68.868 0.483 0.000 0.878 39 T HN 0.370 nan 8.240 nan 0.000 0.479 40 K N 0.534 121.093 120.400 0.265 0.000 2.360 40 K HA -0.015 4.305 4.320 0.000 0.000 0.201 40 K C 2.341 178.957 176.600 0.028 0.000 1.046 40 K CA 1.141 57.400 56.287 -0.046 0.000 0.945 40 K CB -0.389 32.011 32.500 -0.167 0.000 0.750 40 K HN 0.290 nan 8.250 nan 0.000 0.464 41 T N 0.194 114.782 114.554 0.056 0.000 2.897 41 T HA -0.136 4.214 4.350 0.000 0.000 0.271 41 T C 0.935 175.485 174.700 -0.249 0.000 1.084 41 T CA 1.192 63.227 62.100 -0.107 0.000 1.123 41 T CB -0.148 68.619 68.868 -0.168 0.000 0.865 41 T HN 0.267 nan 8.240 nan 0.000 0.496 42 Y N -0.946 119.270 120.300 -0.139 0.000 2.511 42 Y HA 0.282 4.832 4.550 0.000 0.000 0.279 42 Y C 0.349 175.809 175.900 -0.733 0.000 1.157 42 Y CA -0.085 57.769 58.100 -0.410 0.000 1.300 42 Y CB 0.224 38.367 38.460 -0.528 0.000 1.052 42 Y HN 0.166 nan 8.280 nan 0.000 0.529 43 F N 0.531 120.395 119.950 -0.143 0.000 2.679 43 F HA 0.332 4.859 4.527 0.000 0.000 0.354 43 F C -1.792 173.846 175.800 -0.269 0.000 1.423 43 F CA -2.238 55.501 58.000 -0.435 0.000 1.141 43 F CB 0.587 39.103 39.000 -0.806 0.000 1.168 43 F HN -0.108 nan 8.300 nan 0.000 0.530 44 P HA -0.184 nan 4.420 nan 0.000 0.223 44 P C 1.144 178.530 177.300 0.143 0.000 1.151 44 P CA 1.516 64.653 63.100 0.062 0.000 0.787 44 P CB -0.113 31.608 31.700 0.033 0.000 0.788 45 H N -2.403 116.706 119.070 0.066 0.000 2.539 45 H HA 0.213 4.769 4.556 0.000 0.000 0.267 45 H C 0.328 175.865 175.328 0.348 0.000 0.982 45 H CA -0.544 55.599 56.048 0.159 0.000 1.146 45 H CB -1.069 28.778 29.762 0.142 0.000 1.382 45 H HN 0.132 nan 8.280 nan 0.000 0.577 46 F N 1.882 121.673 119.950 -0.264 0.000 2.397 46 F HA 0.138 4.665 4.527 0.000 0.000 0.331 46 F C 0.424 176.152 175.800 -0.120 0.000 1.090 46 F CA -1.349 56.521 58.000 -0.217 0.000 1.065 46 F CB 1.404 40.249 39.000 -0.258 0.000 1.184 46 F HN 0.014 nan 8.300 nan 0.000 0.499 47 D N 3.705 124.120 120.400 0.025 0.000 2.352 47 D HA 0.106 4.746 4.640 0.000 0.000 0.245 47 D C 0.163 176.459 176.300 -0.007 0.000 1.224 47 D CA -0.147 53.848 54.000 -0.009 0.000 0.879 47 D CB 0.787 41.560 40.800 -0.046 0.000 1.057 47 D HN 0.215 nan 8.370 nan 0.000 0.491 48 L N 3.005 124.223 121.223 -0.009 0.000 2.627 48 L HA 0.113 4.453 4.340 0.000 0.000 0.232 48 L C 0.742 177.617 176.870 0.007 0.000 1.150 48 L CA 0.131 54.949 54.840 -0.036 0.000 0.917 48 L CB -1.544 40.398 42.059 -0.195 0.000 1.104 48 L HN 0.443 nan 8.230 nan 0.000 0.445 49 S N -0.546 115.157 115.700 0.006 0.000 2.552 49 S HA 0.109 4.579 4.470 0.000 0.000 0.289 49 S C -1.246 173.371 174.600 0.028 0.000 1.304 49 S CA -0.904 57.305 58.200 0.015 0.000 1.063 49 S CB 0.510 63.713 63.200 0.004 0.000 0.848 49 S HN 0.075 nan 8.310 nan 0.000 0.499 50 P HA -0.163 nan 4.420 nan 0.000 0.216 50 P C 1.163 178.476 177.300 0.021 0.000 1.151 50 P CA 2.171 65.289 63.100 0.031 0.000 0.953 50 P CB -0.568 31.146 31.700 0.024 0.000 0.789 51 G N -0.943 107.862 108.800 0.009 0.000 3.678 51 G HA2 0.217 4.177 3.960 0.000 0.000 0.287 51 G HA3 0.217 4.177 3.960 0.000 0.000 0.287 51 G C 0.015 174.912 174.900 -0.006 0.000 1.280 51 G CA -0.003 45.099 45.100 0.004 0.000 1.118 51 G HN 0.405 nan 8.290 nan 0.000 0.563 52 S N -0.637 115.056 115.700 -0.011 0.000 2.572 52 S HA 0.436 4.907 4.470 0.000 0.000 0.279 52 S C 1.635 176.196 174.600 -0.064 0.000 1.341 52 S CA 0.102 58.277 58.200 -0.041 0.000 1.043 52 S CB 1.863 65.030 63.200 -0.055 0.000 0.887 52 S HN 0.466 nan 8.310 nan 0.000 0.516 53 A N 1.955 124.728 122.820 -0.078 0.000 2.015 53 A HA -0.098 4.222 4.320 0.000 0.000 0.219 53 A C 2.291 179.789 177.584 -0.144 0.000 1.163 53 A CA 1.347 53.334 52.037 -0.083 0.000 0.646 53 A CB -0.755 18.204 19.000 -0.067 0.000 0.806 53 A HN 0.923 nan 8.150 nan 0.000 0.448 54 Q N -0.753 118.894 119.800 -0.254 0.000 2.083 54 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 54 Q C 2.124 177.820 176.000 -0.507 0.000 0.969 54 Q CA 1.430 56.919 55.803 -0.524 0.000 0.838 54 Q CB -0.220 27.988 28.738 -0.884 0.000 0.900 54 Q HN 0.482 nan 8.270 nan 0.000 0.436 55 V N 1.502 121.254 119.914 -0.269 0.000 2.358 55 V HA -0.271 3.849 4.120 0.000 0.000 0.246 55 V C 2.313 178.427 176.094 0.033 0.000 1.047 55 V CA 1.868 64.161 62.300 -0.012 0.000 1.035 55 V CB -0.492 31.383 31.823 0.086 0.000 0.658 55 V HN 0.336 nan 8.190 nan 0.000 0.452 56 K N 0.422 120.816 120.400 -0.010 0.000 2.057 56 K HA -0.187 4.133 4.320 0.000 0.000 0.207 56 K C 2.147 178.759 176.600 0.020 0.000 1.049 56 K CA 1.720 58.011 56.287 0.007 0.000 0.931 56 K CB -0.325 32.170 32.500 -0.009 0.000 0.714 56 K HN 0.407 nan 8.250 nan 0.000 0.440 57 A N 0.364 123.185 122.820 0.003 0.000 1.930 57 A HA -0.202 4.118 4.320 0.000 0.000 0.217 57 A C 1.942 179.588 177.584 0.102 0.000 1.175 57 A CA 1.849 53.904 52.037 0.030 0.000 0.627 57 A CB -0.837 18.164 19.000 0.002 0.000 0.815 57 A HN 0.621 nan 8.150 nan 0.000 0.443 58 H N -0.497 118.607 119.070 0.057 0.000 2.423 58 H HA 0.042 4.598 4.556 0.000 0.000 0.297 58 H C 2.113 177.519 175.328 0.129 0.000 1.075 58 H CA 1.590 57.743 56.048 0.175 0.000 1.342 58 H CB -0.398 29.585 29.762 0.368 0.000 1.395 58 H HN 0.346 nan 8.280 nan 0.000 0.530 59 G N 0.634 109.495 108.800 0.101 0.000 2.432 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 59 G C 1.694 176.598 174.900 0.006 0.000 1.135 59 G CA 0.662 45.779 45.100 0.027 0.000 0.767 59 G HN 0.369 nan 8.290 nan 0.000 0.550 60 K N 0.758 121.167 120.400 0.016 0.000 2.097 60 K HA -0.049 4.271 4.320 0.000 0.000 0.205 60 K C 2.377 178.989 176.600 0.020 0.000 1.050 60 K CA 1.135 57.434 56.287 0.020 0.000 0.938 60 K CB -0.213 32.298 32.500 0.019 0.000 0.718 60 K HN 0.231 nan 8.250 nan 0.000 0.442 61 K N 0.254 120.647 120.400 -0.012 0.000 2.057 61 K HA -0.080 4.240 4.320 0.000 0.000 0.206 61 K C 2.084 178.667 176.600 -0.028 0.000 1.050 61 K CA 1.268 57.544 56.287 -0.018 0.000 0.935 61 K CB -0.030 32.443 32.500 -0.046 0.000 0.715 61 K HN -0.044 nan 8.250 nan 0.000 0.439 62 V N 1.320 121.174 119.914 -0.100 0.000 2.343 62 V HA -0.248 3.872 4.120 0.000 0.000 0.247 62 V C 2.312 178.461 176.094 0.091 0.000 1.051 62 V CA 2.049 64.333 62.300 -0.027 0.000 1.036 62 V CB -0.631 31.157 31.823 -0.059 0.000 0.654 62 V HN 0.360 nan 8.190 nan 0.000 0.451 63 A N -0.341 122.550 122.820 0.118 0.000 1.930 63 A HA -0.228 4.092 4.320 0.000 0.000 0.217 63 A C 2.006 179.743 177.584 0.256 0.000 1.175 63 A CA 1.861 54.039 52.037 0.235 0.000 0.627 63 A CB -0.540 18.560 19.000 0.165 0.000 0.815 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 D N 0.131 120.624 120.400 0.155 0.000 2.117 64 D HA -0.049 4.591 4.640 0.000 0.000 0.197 64 D C 2.227 178.609 176.300 0.135 0.000 0.987 64 D CA 1.469 55.553 54.000 0.141 0.000 0.829 64 D CB -0.366 40.490 40.800 0.092 0.000 0.961 64 D HN 0.418 nan 8.370 nan 0.000 0.460 65 A N 0.571 123.460 122.820 0.116 0.000 1.930 65 A HA -0.096 4.224 4.320 0.000 0.000 0.217 65 A C 2.381 180.025 177.584 0.101 0.000 1.175 65 A CA 0.786 52.882 52.037 0.099 0.000 0.627 65 A CB -0.654 18.397 19.000 0.085 0.000 0.815 65 A HN 0.200 nan 8.150 nan 0.000 0.443 66 L N -0.946 120.361 121.223 0.141 0.000 2.093 66 L HA -0.123 4.217 4.340 0.000 0.000 0.208 66 L C 2.728 179.560 176.870 -0.063 0.000 1.085 66 L CA 1.580 56.483 54.840 0.105 0.000 0.755 66 L CB -0.718 41.497 42.059 0.260 0.000 0.904 66 L HN 0.321 nan 8.230 nan 0.000 0.435 67 T N -1.244 113.356 114.554 0.078 0.000 2.746 67 T HA -0.174 4.176 4.350 0.000 0.000 0.267 67 T C 1.910 176.593 174.700 -0.029 0.000 1.039 67 T CA 1.873 63.987 62.100 0.024 0.000 1.142 67 T CB -0.210 68.831 68.868 0.287 0.000 0.866 67 T HN 0.311 nan 8.240 nan 0.000 0.444 68 T N 1.928 116.515 114.554 0.055 0.000 2.720 68 T HA -0.063 4.288 4.350 0.000 0.000 0.268 68 T C 2.354 177.125 174.700 0.118 0.000 1.037 68 T CA 1.216 63.376 62.100 0.101 0.000 1.144 68 T CB -0.514 68.430 68.868 0.128 0.000 0.864 68 T HN 0.434 nan 8.240 nan 0.000 0.444 69 A N 0.834 123.701 122.820 0.080 0.000 1.902 69 A HA -0.048 4.272 4.320 0.000 0.000 0.217 69 A C 2.561 180.160 177.584 0.024 0.000 1.181 69 A CA 1.298 53.404 52.037 0.115 0.000 0.623 69 A CB -0.973 18.132 19.000 0.175 0.000 0.818 69 A HN 0.365 nan 8.150 nan 0.000 0.443 70 V N -0.257 119.550 119.914 -0.178 0.000 2.407 70 V HA -0.236 3.884 4.120 0.000 0.000 0.248 70 V C 2.882 178.823 176.094 -0.256 0.000 1.055 70 V CA 1.858 63.921 62.300 -0.394 0.000 1.049 70 V CB -0.990 30.439 31.823 -0.657 0.000 0.662 70 V HN 0.607 nan 8.190 nan 0.000 0.455 71 A N -1.472 121.214 122.820 -0.222 0.000 2.167 71 A HA -0.068 4.252 4.320 0.000 0.000 0.214 71 A C 1.233 178.529 177.584 -0.481 0.000 1.151 71 A CA 0.858 52.692 52.037 -0.338 0.000 0.735 71 A CB -0.485 18.282 19.000 -0.388 0.000 0.802 71 A HN 0.749 nan 8.150 nan 0.000 0.467 72 H N -1.196 117.844 119.070 -0.051 0.000 2.674 72 H HA 0.368 4.924 4.556 0.000 0.000 0.235 72 H C 0.812 176.125 175.328 -0.025 0.000 1.330 72 H CA -0.395 55.635 56.048 -0.031 0.000 1.052 72 H CB 0.269 30.021 29.762 -0.017 0.000 1.954 72 H HN 0.231 nan 8.280 nan 0.000 0.566 73 L N -0.098 121.141 121.223 0.026 0.000 2.187 73 L HA -0.179 4.161 4.340 0.000 0.000 0.213 73 L C 1.253 178.139 176.870 0.027 0.000 1.100 73 L CA 1.161 56.009 54.840 0.013 0.000 0.765 73 L CB 0.019 42.040 42.059 -0.064 0.000 0.904 73 L HN 0.486 nan 8.230 nan 0.000 0.437 74 D N -0.892 119.527 120.400 0.030 0.000 2.277 74 D HA -0.079 4.561 4.640 0.000 0.000 0.208 74 D C 0.507 176.823 176.300 0.026 0.000 0.962 74 D CA 0.986 55.000 54.000 0.023 0.000 0.865 74 D CB 0.158 40.971 40.800 0.021 0.000 0.939 74 D HN 0.178 nan 8.370 nan 0.000 0.510 75 D N -0.059 120.367 120.400 0.044 0.000 2.656 75 D HA 0.156 4.796 4.640 0.000 0.000 0.303 75 D C 1.239 177.543 176.300 0.007 0.000 1.199 75 D CA -0.180 53.828 54.000 0.013 0.000 0.797 75 D CB 0.081 40.878 40.800 -0.005 0.000 1.170 75 D HN -0.080 nan 8.370 nan 0.000 0.509 76 L N 0.810 122.042 121.223 0.016 0.000 2.093 76 L HA 0.020 4.360 4.340 0.000 0.000 0.208 76 L C -0.635 176.219 176.870 -0.026 0.000 1.085 76 L CA 1.037 55.884 54.840 0.011 0.000 0.755 76 L CB -1.053 41.018 42.059 0.021 0.000 0.904 76 L HN 0.212 nan 8.230 nan 0.000 0.435 77 P HA -0.124 nan 4.420 nan 0.000 0.217 77 P C 1.572 178.837 177.300 -0.059 0.000 1.150 77 P CA 1.606 64.674 63.100 -0.053 0.000 0.832 77 P CB -0.107 31.562 31.700 -0.050 0.000 0.787 78 G N 0.047 108.810 108.800 -0.063 0.000 2.394 78 G HA2 -0.177 3.784 3.960 0.000 0.000 0.214 78 G HA3 -0.177 3.784 3.960 0.000 0.000 0.214 78 G C 1.641 176.480 174.900 -0.103 0.000 1.176 78 G CA 0.798 45.850 45.100 -0.080 0.000 0.786 78 G HN 0.294 nan 8.290 nan 0.000 0.533 79 A N 0.130 122.873 122.820 -0.128 0.000 2.015 79 A HA 0.231 4.551 4.320 0.000 0.000 0.219 79 A C 2.065 179.614 177.584 -0.058 0.000 1.163 79 A CA 0.901 52.853 52.037 -0.143 0.000 0.646 79 A CB -0.203 18.707 19.000 -0.151 0.000 0.806 79 A HN 0.356 nan 8.150 nan 0.000 0.448 80 L N 0.038 121.236 121.223 -0.041 0.000 2.857 80 L HA 0.060 4.400 4.340 0.000 0.000 0.249 80 L C 2.219 179.073 176.870 -0.027 0.000 1.172 80 L CA 0.586 55.413 54.840 -0.022 0.000 0.980 80 L CB 0.143 42.185 42.059 -0.028 0.000 1.299 80 L HN 0.470 nan 8.230 nan 0.000 0.535 81 S N 0.758 116.435 115.700 -0.039 0.000 2.383 81 S HA -0.248 4.222 4.470 0.000 0.000 0.229 81 S C 2.154 176.740 174.600 -0.023 0.000 1.030 81 S CA 1.183 59.356 58.200 -0.044 0.000 1.002 81 S CB -0.219 62.951 63.200 -0.051 0.000 0.829 81 S HN 0.389 nan 8.310 nan 0.000 0.467 82 A N 1.945 124.764 122.820 -0.001 0.000 1.902 82 A HA 0.184 4.504 4.320 0.000 0.000 0.217 82 A C 2.353 179.972 177.584 0.057 0.000 1.181 82 A CA 1.378 53.428 52.037 0.022 0.000 0.623 82 A CB -0.827 18.191 19.000 0.029 0.000 0.818 82 A HN 0.556 nan 8.150 nan 0.000 0.443 83 L N -0.458 120.813 121.223 0.081 0.000 2.201 83 L HA -0.119 4.221 4.340 0.000 0.000 0.212 83 L C 2.726 179.722 176.870 0.208 0.000 1.105 83 L CA 1.117 56.066 54.840 0.181 0.000 0.775 83 L CB -0.333 41.823 42.059 0.161 0.000 0.913 83 L HN 0.320 nan 8.230 nan 0.000 0.440 84 S N -0.195 115.536 115.700 0.051 0.000 2.368 84 S HA -0.176 4.294 4.470 0.000 0.000 0.224 84 S C 1.446 176.026 174.600 -0.033 0.000 1.029 84 S CA 1.419 59.600 58.200 -0.030 0.000 0.988 84 S CB -0.165 62.971 63.200 -0.106 0.000 0.838 84 S HN 0.433 nan 8.310 nan 0.000 0.462 85 D N 1.275 121.661 120.400 -0.023 0.000 2.117 85 D HA -0.002 4.638 4.640 0.000 0.000 0.198 85 D C 1.873 178.218 176.300 0.075 0.000 0.982 85 D CA 0.389 54.377 54.000 -0.020 0.000 0.828 85 D CB -0.261 40.536 40.800 -0.006 0.000 0.967 85 D HN 0.156 nan 8.370 nan 0.000 0.464 86 L N 0.157 121.429 121.223 0.080 0.000 1.989 86 L HA -0.259 4.081 4.340 0.000 0.000 0.211 86 L C 1.941 178.801 176.870 -0.017 0.000 1.071 86 L CA 1.870 56.728 54.840 0.031 0.000 0.749 86 L CB -0.302 41.757 42.059 -0.001 0.000 0.890 86 L HN 0.204 nan 8.230 nan 0.000 0.431 87 H N -0.840 118.275 119.070 0.074 0.000 2.363 87 H HA -0.031 4.525 4.556 0.000 0.000 0.301 87 H C 2.112 177.489 175.328 0.081 0.000 1.074 87 H CA 1.541 57.656 56.048 0.112 0.000 1.354 87 H CB -0.080 29.807 29.762 0.207 0.000 1.397 87 H HN 0.473 nan 8.280 nan 0.000 0.516 88 A N -0.070 122.777 122.820 0.045 0.000 1.861 88 A HA -0.107 4.213 4.320 0.000 0.000 0.212 88 A C 1.784 179.489 177.584 0.202 0.000 1.199 88 A CA 1.009 52.950 52.037 -0.160 0.000 0.613 88 A CB -0.623 18.048 19.000 -0.548 0.000 0.846 88 A HN 0.317 nan 8.150 nan 0.000 0.446 89 Y N 0.086 120.375 120.300 -0.019 0.000 2.176 89 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 89 Y C 2.457 178.376 175.900 0.031 0.000 1.122 89 Y CA 1.458 59.570 58.100 0.020 0.000 1.128 89 Y CB -0.424 38.036 38.460 -0.000 0.000 1.005 89 Y HN 0.382 nan 8.280 nan 0.000 0.509 90 K N -0.165 120.321 120.400 0.144 0.000 2.067 90 K HA -0.010 4.310 4.320 0.000 0.000 0.203 90 K C 1.863 178.485 176.600 0.036 0.000 1.048 90 K CA 0.823 57.137 56.287 0.045 0.000 0.954 90 K CB -0.210 32.300 32.500 0.017 0.000 0.737 90 K HN 0.217 nan 8.250 nan 0.000 0.444 91 L N 0.413 121.661 121.223 0.043 0.000 2.270 91 L HA 0.103 4.443 4.340 0.000 0.000 0.210 91 L C 0.420 177.396 176.870 0.178 0.000 1.104 91 L CA 0.027 54.902 54.840 0.059 0.000 0.804 91 L CB -0.043 42.000 42.059 -0.027 0.000 0.937 91 L HN 0.208 nan 8.230 nan 0.000 0.450 92 R N 0.481 121.122 120.500 0.235 0.000 3.336 92 R HA -0.124 4.216 4.340 0.000 0.000 0.260 92 R C -0.681 175.863 176.300 0.406 0.000 1.032 92 R CA 0.142 56.443 56.100 0.335 0.000 0.693 92 R CB -2.438 27.989 30.300 0.213 0.000 1.134 92 R HN 0.105 nan 8.270 nan 0.000 0.433 93 V N 1.434 121.604 119.914 0.427 0.000 2.521 93 V HA -0.005 4.115 4.120 0.000 0.000 0.286 93 V C 1.218 177.556 176.094 0.407 0.000 1.034 93 V CA -0.235 62.257 62.300 0.319 0.000 1.045 93 V CB 1.164 33.087 31.823 0.167 0.000 0.974 93 V HN 0.153 nan 8.190 nan 0.000 0.480 94 D N 7.064 127.642 120.400 0.297 0.000 2.434 94 D HA 0.076 4.716 4.640 0.000 0.000 0.252 94 D C -1.437 175.024 176.300 0.267 0.000 1.185 94 D CA -1.639 52.486 54.000 0.208 0.000 0.886 94 D CB 1.807 42.717 40.800 0.183 0.000 1.148 94 D HN 0.238 nan 8.370 nan 0.000 0.483 95 P HA -0.188 nan 4.420 nan 0.000 0.217 95 P C 1.547 179.013 177.300 0.277 0.000 1.151 95 P CA 0.660 63.952 63.100 0.321 0.000 0.849 95 P CB 0.292 32.082 31.700 0.150 0.000 0.787 96 V N -0.477 119.525 119.914 0.147 0.000 2.469 96 V HA -0.293 3.827 4.120 0.000 0.000 0.251 96 V C 1.819 177.936 176.094 0.039 0.000 1.064 96 V CA 2.156 64.499 62.300 0.072 0.000 1.066 96 V CB -1.533 30.309 31.823 0.031 0.000 0.667 96 V HN 0.214 nan 8.190 nan 0.000 0.461 97 N N -0.370 118.353 118.700 0.037 0.000 2.309 97 N HA -0.111 4.629 4.740 0.000 0.000 0.182 97 N C 1.632 177.040 175.510 -0.171 0.000 1.018 97 N CA 1.120 54.109 53.050 -0.101 0.000 0.876 97 N CB -0.267 38.096 38.487 -0.206 0.000 0.972 97 N HN 0.445 nan 8.380 nan 0.000 0.434 98 F N 1.449 121.370 119.950 -0.048 0.000 2.171 98 F HA -0.065 4.462 4.527 0.000 0.000 0.300 98 F C 2.089 177.855 175.800 -0.057 0.000 1.090 98 F CA 0.993 58.960 58.000 -0.055 0.000 1.293 98 F CB -0.054 38.918 39.000 -0.047 0.000 1.013 98 F HN -0.054 nan 8.300 nan 0.000 0.486 99 K N 0.262 120.725 120.400 0.105 0.000 2.057 99 K HA -0.114 4.206 4.320 0.000 0.000 0.206 99 K C 1.996 178.574 176.600 -0.036 0.000 1.050 99 K CA 1.217 57.526 56.287 0.038 0.000 0.935 99 K CB -0.400 32.101 32.500 0.002 0.000 0.715 99 K HN 0.291 nan 8.250 nan 0.000 0.439 100 L N 0.632 121.761 121.223 -0.157 0.000 2.017 100 L HA -0.183 4.157 4.340 0.000 0.000 0.208 100 L C 2.480 179.323 176.870 -0.045 0.000 1.073 100 L CA 0.675 55.336 54.840 -0.298 0.000 0.745 100 L CB -0.531 41.215 42.059 -0.521 0.000 0.894 100 L HN 0.164 nan 8.230 nan 0.000 0.432 101 L N -0.596 120.583 121.223 -0.073 0.000 2.093 101 L HA -0.119 4.221 4.340 0.000 0.000 0.208 101 L C 2.568 179.362 176.870 -0.126 0.000 1.085 101 L CA 1.651 56.437 54.840 -0.090 0.000 0.755 101 L CB -0.497 41.470 42.059 -0.154 0.000 0.904 101 L HN 0.049 nan 8.230 nan 0.000 0.435 102 S N -1.115 114.524 115.700 -0.101 0.000 2.370 102 S HA -0.259 4.211 4.470 0.000 0.000 0.226 102 S C 1.962 176.523 174.600 -0.065 0.000 1.033 102 S CA 1.328 59.422 58.200 -0.176 0.000 1.011 102 S CB -0.679 62.537 63.200 0.026 0.000 0.852 102 S HN 0.701 nan 8.310 nan 0.000 0.457 103 H N 0.098 119.164 119.070 -0.008 0.000 2.319 103 H HA -0.123 4.433 4.556 0.000 0.000 0.299 103 H C 2.006 177.357 175.328 0.038 0.000 1.092 103 H CA 1.808 57.895 56.048 0.066 0.000 1.302 103 H CB -0.328 29.493 29.762 0.098 0.000 1.373 103 H HN 0.405 nan 8.280 nan 0.000 0.497 104 C N 0.756 119.986 119.300 -0.117 0.000 2.432 104 C HA -0.079 4.381 4.460 0.000 0.000 0.280 104 C C 2.860 177.727 174.990 -0.204 0.000 1.353 104 C CA 0.021 58.933 59.018 -0.177 0.000 1.766 104 C CB -1.009 26.703 27.740 -0.046 0.000 1.924 104 C HN 0.489 nan 8.230 nan 0.000 0.509 105 L N 0.356 121.444 121.223 -0.224 0.000 2.072 105 L HA -0.001 4.339 4.340 0.000 0.000 0.205 105 L C 2.313 179.128 176.870 -0.091 0.000 1.079 105 L CA 1.644 56.343 54.840 -0.234 0.000 0.752 105 L CB -1.155 40.548 42.059 -0.593 0.000 0.906 105 L HN 0.309 nan 8.230 nan 0.000 0.436 106 L N -1.915 119.288 121.223 -0.033 0.000 2.046 106 L HA -0.202 4.138 4.340 0.000 0.000 0.208 106 L C 2.437 179.157 176.870 -0.250 0.000 1.077 106 L CA 0.676 55.562 54.840 0.077 0.000 0.747 106 L CB -0.465 41.709 42.059 0.191 0.000 0.896 106 L HN 0.041 nan 8.230 nan 0.000 0.432 107 V N -0.502 119.218 119.914 -0.323 0.000 2.343 107 V HA -0.302 3.818 4.120 0.000 0.000 0.247 107 V C 2.544 178.441 176.094 -0.328 0.000 1.051 107 V CA 2.369 64.447 62.300 -0.369 0.000 1.036 107 V CB -0.733 30.867 31.823 -0.371 0.000 0.654 107 V HN 0.502 nan 8.190 nan 0.000 0.451 108 T N 0.261 114.662 114.554 -0.254 0.000 2.746 108 T HA -0.168 4.182 4.350 0.000 0.000 0.267 108 T C 1.843 176.378 174.700 -0.273 0.000 1.039 108 T CA 1.437 63.402 62.100 -0.226 0.000 1.142 108 T CB -0.309 68.443 68.868 -0.193 0.000 0.866 108 T HN 0.177 nan 8.240 nan 0.000 0.444 109 L N 0.957 122.037 121.223 -0.238 0.000 2.093 109 L HA 0.135 4.475 4.340 0.000 0.000 0.208 109 L C 2.739 179.434 176.870 -0.292 0.000 1.085 109 L CA 1.299 56.048 54.840 -0.152 0.000 0.755 109 L CB -1.146 40.957 42.059 0.074 0.000 0.904 109 L HN 0.235 nan 8.230 nan 0.000 0.435 110 A N -1.609 120.821 122.820 -0.651 0.000 1.898 110 A HA -0.226 4.094 4.320 0.000 0.000 0.216 110 A C 2.463 179.792 177.584 -0.424 0.000 1.181 110 A CA 1.774 53.312 52.037 -0.832 0.000 0.620 110 A CB -1.286 17.072 19.000 -1.070 0.000 0.819 110 A HN 0.514 nan 8.150 nan 0.000 0.442 111 C N -1.287 117.773 119.300 -0.400 0.000 2.413 111 C HA -0.097 4.363 4.460 0.000 0.000 0.277 111 C C 2.526 177.201 174.990 -0.526 0.000 1.265 111 C CA 1.087 59.848 59.018 -0.428 0.000 1.752 111 C CB -1.450 25.995 27.740 -0.492 0.000 1.998 111 C HN 0.648 nan 8.230 nan 0.000 0.489 112 H N -1.928 116.872 119.070 -0.450 0.000 2.520 112 H HA 0.089 4.645 4.556 0.000 0.000 0.279 112 H C 0.245 175.151 175.328 -0.703 0.000 0.990 112 H CA 0.897 56.582 56.048 -0.605 0.000 1.288 112 H CB 0.094 29.331 29.762 -0.876 0.000 1.446 112 H HN 0.592 nan 8.280 nan 0.000 0.538 113 H N 0.768 119.812 119.070 -0.044 0.000 2.379 113 H HA 0.129 4.685 4.556 0.000 0.000 0.229 113 H C -1.795 173.555 175.328 0.037 0.000 1.423 113 H CA -1.492 54.565 56.048 0.015 0.000 1.375 113 H CB 1.413 31.213 29.762 0.063 0.000 1.592 113 H HN 0.274 nan 8.280 nan 0.000 0.507 114 P HA -0.132 nan 4.420 nan 0.000 0.217 114 P C 1.366 178.751 177.300 0.143 0.000 1.150 114 P CA 1.100 64.247 63.100 0.078 0.000 0.832 114 P CB 0.305 32.008 31.700 0.006 0.000 0.787 115 T N 1.195 115.821 114.554 0.120 0.000 2.777 115 T HA -0.096 4.255 4.350 0.000 0.000 0.266 115 T C 1.544 176.318 174.700 0.123 0.000 1.040 115 T CA 1.443 63.607 62.100 0.106 0.000 1.141 115 T CB -0.426 68.490 68.868 0.082 0.000 0.868 115 T HN 0.388 nan 8.240 nan 0.000 0.444 116 E N 0.488 120.783 120.200 0.159 0.000 2.478 116 E HA 0.023 4.373 4.350 0.000 0.000 0.194 116 E C 0.425 177.128 176.600 0.171 0.000 1.045 116 E CA -0.001 56.479 56.400 0.133 0.000 0.868 116 E CB -0.369 29.391 29.700 0.101 0.000 0.885 116 E HN 0.439 nan 8.360 nan 0.000 0.505 117 F N 4.234 124.222 119.950 0.065 0.000 2.659 117 F HA 0.077 4.604 4.527 0.000 0.000 0.360 117 F C 0.485 176.328 175.800 0.071 0.000 1.218 117 F CA -0.426 57.612 58.000 0.064 0.000 1.317 117 F CB -0.375 38.650 39.000 0.041 0.000 1.697 117 F HN -0.191 nan 8.300 nan 0.000 0.637 118 T N 0.385 114.870 114.554 -0.115 0.000 2.849 118 T HA 0.274 4.624 4.350 0.000 0.000 0.284 118 T C -1.598 172.990 174.700 -0.187 0.000 1.004 118 T CA -1.691 60.352 62.100 -0.094 0.000 1.021 118 T CB 1.348 70.188 68.868 -0.046 0.000 1.013 118 T HN 0.071 nan 8.240 nan 0.000 0.527 119 P HA -0.042 nan 4.420 nan 0.000 0.216 119 P C 1.616 178.844 177.300 -0.120 0.000 1.150 119 P CA 1.497 64.544 63.100 -0.088 0.000 0.837 119 P CB -0.278 31.395 31.700 -0.045 0.000 0.786 120 A N -0.885 121.877 122.820 -0.096 0.000 1.930 120 A HA -0.125 4.195 4.320 0.000 0.000 0.217 120 A C 2.300 179.828 177.584 -0.094 0.000 1.175 120 A CA 1.559 53.546 52.037 -0.083 0.000 0.627 120 A CB -1.560 17.406 19.000 -0.057 0.000 0.815 120 A HN 0.030 nan 8.150 nan 0.000 0.443 121 V N -0.554 119.285 119.914 -0.125 0.000 2.453 121 V HA -0.257 3.863 4.120 0.000 0.000 0.247 121 V C 2.387 178.386 176.094 -0.158 0.000 1.048 121 V CA 2.124 64.350 62.300 -0.124 0.000 1.049 121 V CB -0.991 30.764 31.823 -0.114 0.000 0.672 121 V HN 0.858 nan 8.190 nan 0.000 0.457 122 H N 0.290 119.056 119.070 -0.508 0.000 2.319 122 H HA -0.178 4.379 4.556 0.000 0.000 0.299 122 H C 2.240 177.493 175.328 -0.125 0.000 1.092 122 H CA 1.432 57.175 56.048 -0.508 0.000 1.302 122 H CB 0.127 29.503 29.762 -0.644 0.000 1.373 122 H HN 0.418 nan 8.280 nan 0.000 0.497 123 A N 0.032 122.801 122.820 -0.084 0.000 1.930 123 A HA -0.137 4.184 4.320 0.000 0.000 0.217 123 A C 2.577 180.154 177.584 -0.011 0.000 1.175 123 A CA 1.597 53.582 52.037 -0.086 0.000 0.627 123 A CB -0.629 18.302 19.000 -0.115 0.000 0.815 123 A HN 0.475 nan 8.150 nan 0.000 0.443 124 S N -0.379 115.310 115.700 -0.018 0.000 2.368 124 S HA -0.082 4.388 4.470 0.000 0.000 0.224 124 S C 1.756 176.356 174.600 0.000 0.000 1.029 124 S CA 1.355 59.546 58.200 -0.016 0.000 0.988 124 S CB -0.323 62.852 63.200 -0.041 0.000 0.838 124 S HN 0.364 nan 8.310 nan 0.000 0.462 125 L N 1.797 123.028 121.223 0.013 0.000 2.056 125 L HA -0.062 4.278 4.340 0.000 0.000 0.207 125 L C 2.103 178.913 176.870 -0.101 0.000 1.078 125 L CA 1.677 56.474 54.840 -0.071 0.000 0.749 125 L CB -1.013 41.084 42.059 0.064 0.000 0.901 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 D N -0.719 119.771 120.400 0.150 0.000 2.144 126 D HA -0.223 4.417 4.640 0.000 0.000 0.199 126 D C 2.257 178.639 176.300 0.137 0.000 0.984 126 D CA 1.162 55.308 54.000 0.243 0.000 0.834 126 D CB 0.121 41.077 40.800 0.259 0.000 0.955 126 D HN 0.140 nan 8.370 nan 0.000 0.465 127 K N -1.083 119.364 120.400 0.079 0.000 2.057 127 K HA -0.134 4.186 4.320 0.000 0.000 0.206 127 K C 1.923 178.570 176.600 0.077 0.000 1.050 127 K CA 0.884 57.209 56.287 0.063 0.000 0.935 127 K CB -0.278 32.246 32.500 0.039 0.000 0.715 127 K HN 0.158 nan 8.250 nan 0.000 0.439 128 F N 0.958 120.826 119.950 -0.137 0.000 2.046 128 F HA -0.188 4.339 4.527 0.000 0.000 0.297 128 F C 1.596 177.347 175.800 -0.081 0.000 1.123 128 F CA 1.486 59.370 58.000 -0.193 0.000 1.199 128 F CB -0.796 37.979 39.000 -0.375 0.000 0.972 128 F HN -0.026 nan 8.300 nan 0.000 0.474 129 F N -0.505 119.338 119.950 -0.178 0.000 2.161 129 F HA -0.236 4.291 4.527 0.000 0.000 0.300 129 F C 2.725 178.438 175.800 -0.146 0.000 1.089 129 F CA 1.352 59.200 58.000 -0.253 0.000 1.282 129 F CB -0.993 37.991 39.000 -0.026 0.000 1.010 129 F HN 0.038 nan 8.300 nan 0.000 0.485 130 T N -0.445 114.178 114.554 0.114 0.000 2.904 130 T HA -0.065 4.285 4.350 0.000 0.000 0.267 130 T C 2.054 176.746 174.700 -0.013 0.000 1.059 130 T CA 1.086 63.221 62.100 0.060 0.000 1.137 130 T CB -0.252 68.659 68.868 0.071 0.000 0.879 130 T HN 0.271 nan 8.240 nan 0.000 0.467 131 A N 0.488 123.289 122.820 -0.031 0.000 1.898 131 A HA 0.025 4.346 4.320 0.000 0.000 0.216 131 A C 2.487 180.012 177.584 -0.098 0.000 1.181 131 A CA 1.582 53.592 52.037 -0.045 0.000 0.620 131 A CB -0.889 18.114 19.000 0.005 0.000 0.819 131 A HN 0.420 nan 8.150 nan 0.000 0.442 132 V N -0.030 119.783 119.914 -0.169 0.000 2.343 132 V HA -0.212 3.908 4.120 0.000 0.000 0.247 132 V C 2.757 178.751 176.094 -0.166 0.000 1.051 132 V CA 2.299 64.490 62.300 -0.182 0.000 1.036 132 V CB -0.850 30.814 31.823 -0.265 0.000 0.654 132 V HN 0.545 nan 8.190 nan 0.000 0.451 133 S N -0.327 115.289 115.700 -0.139 0.000 2.382 133 S HA -0.201 4.269 4.470 0.000 0.000 0.228 133 S C 2.092 176.464 174.600 -0.380 0.000 1.027 133 S CA 1.908 59.951 58.200 -0.261 0.000 0.991 133 S CB -0.419 62.738 63.200 -0.072 0.000 0.823 133 S HN 0.673 nan 8.310 nan 0.000 0.469 134 T N 2.027 116.454 114.554 -0.212 0.000 2.746 134 T HA -0.053 4.297 4.350 0.000 0.000 0.267 134 T C 1.920 176.499 174.700 -0.201 0.000 1.039 134 T CA 1.185 63.178 62.100 -0.179 0.000 1.142 134 T CB -0.347 68.462 68.868 -0.099 0.000 0.866 134 T HN 0.192 nan 8.240 nan 0.000 0.444 135 V N 1.500 121.302 119.914 -0.186 0.000 2.358 135 V HA -0.049 4.071 4.120 0.000 0.000 0.246 135 V C 2.355 178.312 176.094 -0.228 0.000 1.047 135 V CA 1.330 63.529 62.300 -0.168 0.000 1.035 135 V CB -0.601 31.149 31.823 -0.121 0.000 0.658 135 V HN 0.463 nan 8.190 nan 0.000 0.452 136 L N 0.695 121.729 121.223 -0.316 0.000 2.456 136 L HA -0.063 4.277 4.340 0.000 0.000 0.224 136 L C 2.055 178.634 176.870 -0.486 0.000 1.148 136 L CA 1.637 56.249 54.840 -0.380 0.000 0.825 136 L CB -0.708 41.086 42.059 -0.442 0.000 0.937 136 L HN 0.585 nan 8.230 nan 0.000 0.450 137 T N -5.830 108.421 114.554 -0.505 0.000 3.084 137 T HA 0.038 4.388 4.350 0.000 0.000 0.270 137 T C 1.687 176.213 174.700 -0.291 0.000 1.008 137 T CA 0.353 62.194 62.100 -0.430 0.000 0.900 137 T CB 0.206 68.909 68.868 -0.275 0.000 1.084 137 T HN 0.257 nan 8.240 nan 0.000 0.538 138 S N 1.885 117.434 115.700 -0.252 0.000 2.469 138 S HA -0.136 4.334 4.470 0.000 0.000 0.238 138 S C 1.819 176.320 174.600 -0.165 0.000 0.998 138 S CA 1.025 59.126 58.200 -0.166 0.000 0.957 138 S CB -0.467 62.647 63.200 -0.143 0.000 0.764 138 S HN 0.635 nan 8.310 nan 0.000 0.514 139 K N 0.268 120.502 120.400 -0.277 0.000 2.486 139 K HA 0.082 4.402 4.320 0.000 0.000 0.194 139 K C 1.242 177.775 176.600 -0.110 0.000 1.033 139 K CA 0.631 56.756 56.287 -0.269 0.000 1.004 139 K CB -0.325 31.924 32.500 -0.419 0.000 0.798 139 K HN 0.631 nan 8.250 nan 0.000 0.495 140 Y N 0.835 121.111 120.300 -0.040 0.000 2.490 140 Y HA 0.059 4.609 4.550 0.000 0.000 0.285 140 Y C 1.076 176.968 175.900 -0.012 0.000 1.117 140 Y CA -0.509 57.588 58.100 -0.005 0.000 1.262 140 Y CB 0.318 38.778 38.460 0.001 0.000 1.043 140 Y HN 0.067 nan 8.280 nan 0.000 0.553 141 R N 0.000 120.570 120.500 0.116 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.133 56.100 0.055 0.000 0.921 141 R CB 0.000 30.319 30.300 0.032 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535