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 2qls_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KSTWDKIGGH AGDYGGEALD RTFQSFPTTK TYFPHFDLSP DATA SEQUENCE GSAQVKAHGK KVADALTTAV AHLDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA CHHPTEFTPA VHASLDKFFA 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 0.000 176.093 176.094 -0.002 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 L N 2.009 123.230 121.223 -0.003 0.000 1.999 2 L HA 0.013 4.366 4.340 0.021 0.000 0.700 2 L C 0.081 176.942 176.870 -0.016 0.000 1.117 2 L CA 0.898 55.734 54.840 -0.006 0.000 1.418 2 L CB -1.359 40.703 42.059 0.005 0.000 2.216 2 L HN 1.082 nan 8.230 nan 0.000 0.996 3 S N 1.682 117.370 115.700 -0.020 0.000 2.652 3 S HA 0.786 5.269 4.470 0.021 0.000 0.267 3 S C -1.713 172.869 174.600 -0.030 0.000 1.201 3 S CA -0.426 57.761 58.200 -0.022 0.000 0.996 3 S CB 0.987 64.174 63.200 -0.022 0.000 1.054 3 S HN 0.376 nan 8.310 nan 0.000 0.561 4 P HA 0.301 nan 4.420 nan 0.000 0.240 4 P C 1.194 178.472 177.300 -0.038 0.000 1.190 4 P CA 0.671 63.751 63.100 -0.034 0.000 0.781 4 P CB -0.167 31.516 31.700 -0.028 0.000 0.931 5 A N 0.339 123.138 122.820 -0.034 0.000 1.877 5 A HA -0.223 4.110 4.320 0.021 0.000 0.216 5 A C 1.955 179.512 177.584 -0.046 0.000 1.186 5 A CA 1.998 54.013 52.037 -0.036 0.000 0.620 5 A CB -1.377 17.604 19.000 -0.032 0.000 0.822 5 A HN 0.063 nan 8.150 nan 0.000 0.443 6 D N -0.399 119.972 120.400 -0.048 0.000 2.095 6 D HA -0.197 4.455 4.640 0.021 0.000 0.192 6 D C 1.936 178.184 176.300 -0.087 0.000 0.990 6 D CA 1.849 55.813 54.000 -0.060 0.000 0.836 6 D CB -0.412 40.360 40.800 -0.047 0.000 0.979 6 D HN 0.577 nan 8.370 nan 0.000 0.447 7 K N 0.173 120.522 120.400 -0.085 0.000 2.034 7 K HA -0.209 4.123 4.320 0.021 0.000 0.214 7 K C 1.947 178.482 176.600 -0.108 0.000 1.051 7 K CA 2.377 58.597 56.287 -0.112 0.000 0.931 7 K CB -0.457 31.991 32.500 -0.087 0.000 0.715 7 K HN 0.037 nan 8.250 nan 0.000 0.446 8 T N 1.081 115.590 114.554 -0.075 0.000 2.567 8 T HA -0.277 4.086 4.350 0.021 0.000 0.261 8 T C 1.562 176.226 174.700 -0.061 0.000 1.123 8 T CA 2.342 64.406 62.100 -0.061 0.000 1.166 8 T CB -0.911 67.932 68.868 -0.042 0.000 0.860 8 T HN 0.493 nan 8.240 nan 0.000 0.436 9 N N 0.677 119.340 118.700 -0.061 0.000 2.061 9 N HA -0.110 4.643 4.740 0.021 0.000 0.193 9 N C 1.895 177.371 175.510 -0.057 0.000 1.030 9 N CA 1.393 54.414 53.050 -0.050 0.000 0.856 9 N CB -0.358 38.098 38.487 -0.051 0.000 1.023 9 N HN 0.293 nan 8.380 nan 0.000 0.424 10 I N 1.571 122.069 120.570 -0.120 0.000 2.248 10 I HA -0.260 3.923 4.170 0.021 0.000 0.248 10 I C 1.940 177.977 176.117 -0.134 0.000 1.107 10 I CA 1.536 62.713 61.300 -0.204 0.000 1.373 10 I CB -0.952 36.782 38.000 -0.443 0.000 1.055 10 I HN 0.213 nan 8.210 nan 0.000 0.418 11 K N 0.731 121.066 120.400 -0.109 0.000 2.062 11 K HA -0.021 4.312 4.320 0.021 0.000 0.205 11 K C 2.366 178.986 176.600 0.032 0.000 1.051 11 K CA 1.203 57.457 56.287 -0.056 0.000 0.941 11 K CB -0.068 32.391 32.500 -0.069 0.000 0.719 11 K HN 0.219 nan 8.250 nan 0.000 0.440 12 S N 0.968 116.675 115.700 0.011 0.000 2.345 12 S HA -0.133 4.350 4.470 0.021 0.000 0.220 12 S C 2.222 176.846 174.600 0.040 0.000 1.031 12 S CA 2.066 60.278 58.200 0.020 0.000 0.996 12 S CB -0.592 62.611 63.200 0.005 0.000 0.882 12 S HN 0.558 nan 8.310 nan 0.000 0.445 13 T N -0.974 113.611 114.554 0.051 0.000 2.822 13 T HA -0.177 4.186 4.350 0.021 0.000 0.270 13 T C 1.460 176.218 174.700 0.096 0.000 1.064 13 T CA 1.027 63.162 62.100 0.059 0.000 1.131 13 T CB -0.395 68.538 68.868 0.108 0.000 0.858 13 T HN 0.602 nan 8.240 nan 0.000 0.483 14 W N 1.672 122.933 121.300 -0.065 0.000 2.630 14 W HA 0.067 4.735 4.660 0.013 0.000 0.271 14 W C 1.179 177.676 176.519 -0.037 0.000 1.244 14 W CA 0.480 57.803 57.345 -0.038 0.000 1.353 14 W CB 0.117 29.545 29.460 -0.054 0.000 1.080 14 W HN 0.233 nan 8.180 nan 0.000 0.594 15 D N 0.762 121.262 120.400 0.166 0.000 2.170 15 D HA -0.242 4.410 4.640 0.021 0.000 0.193 15 D C 1.826 178.123 176.300 -0.006 0.000 1.004 15 D CA 1.804 55.839 54.000 0.058 0.000 0.860 15 D CB -0.392 40.432 40.800 0.041 0.000 0.931 15 D HN 0.259 nan 8.370 nan 0.000 0.448 16 K N 0.241 120.619 120.400 -0.036 0.000 2.365 16 K HA 0.024 4.357 4.320 0.021 0.000 0.197 16 K C 2.047 178.585 176.600 -0.104 0.000 1.042 16 K CA 0.108 56.360 56.287 -0.058 0.000 0.987 16 K CB 0.396 32.845 32.500 -0.085 0.000 0.779 16 K HN 0.265 nan 8.250 nan 0.000 0.484 17 I N 0.681 121.120 120.570 -0.218 0.000 2.716 17 I HA -0.049 4.134 4.170 0.021 0.000 0.259 17 I C 1.346 177.355 176.117 -0.180 0.000 1.172 17 I CA 1.447 62.616 61.300 -0.219 0.000 1.478 17 I CB -1.263 36.534 38.000 -0.338 0.000 1.104 17 I HN 0.212 nan 8.210 nan 0.000 0.439 18 G N 2.053 110.736 108.800 -0.195 0.000 2.689 18 G HA2 -0.460 3.513 3.960 0.021 0.000 0.371 18 G HA3 -0.460 3.513 3.960 0.021 0.000 0.371 18 G C 1.258 176.024 174.900 -0.225 0.000 1.062 18 G CA 1.213 46.218 45.100 -0.159 0.000 0.873 18 G HN 0.685 nan 8.290 nan 0.000 0.697 19 G N -1.300 107.340 108.800 -0.267 0.000 2.776 19 G HA2 0.168 4.141 3.960 0.021 0.000 0.209 19 G HA3 0.168 4.141 3.960 0.021 0.000 0.209 19 G C 1.197 175.844 174.900 -0.422 0.000 1.145 19 G CA 1.306 46.218 45.100 -0.312 0.000 0.791 19 G HN 0.747 nan 8.290 nan 0.000 0.530 20 H N -0.359 118.445 119.070 -0.443 0.000 2.648 20 H HA 0.256 4.824 4.556 0.020 0.000 0.265 20 H C 2.682 177.407 175.328 -1.004 0.000 0.961 20 H CA 0.427 56.020 56.048 -0.758 0.000 1.185 20 H CB 0.188 29.281 29.762 -1.115 0.000 1.449 20 H HN 0.329 nan 8.280 nan 0.000 0.523 21 A N 1.146 123.594 122.820 -0.620 0.000 1.984 21 A HA -0.284 4.049 4.320 0.021 0.000 0.224 21 A C 2.682 180.147 177.584 -0.198 0.000 1.256 21 A CA 2.216 54.013 52.037 -0.401 0.000 0.679 21 A CB -1.250 17.628 19.000 -0.203 0.000 0.829 21 A HN 0.493 nan 8.150 nan 0.000 0.483 22 G N -1.094 107.596 108.800 -0.184 0.000 2.408 22 G HA2 -0.101 3.872 3.960 0.021 0.000 0.215 22 G HA3 -0.101 3.872 3.960 0.021 0.000 0.215 22 G C 1.052 175.927 174.900 -0.041 0.000 1.156 22 G CA 1.028 46.088 45.100 -0.067 0.000 0.793 22 G HN 0.535 nan 8.290 nan 0.000 0.535 23 D N -0.277 120.077 120.400 -0.076 0.000 2.269 23 D HA -0.042 4.611 4.640 0.021 0.000 0.208 23 D C 1.815 178.195 176.300 0.134 0.000 0.963 23 D CA 0.554 54.562 54.000 0.013 0.000 0.864 23 D CB -0.177 40.637 40.800 0.023 0.000 0.936 23 D HN 0.565 nan 8.370 nan 0.000 0.505 24 Y N 0.939 121.175 120.300 -0.106 0.000 2.314 24 Y HA 0.004 4.564 4.550 0.017 0.000 0.294 24 Y C 2.750 178.607 175.900 -0.072 0.000 1.119 24 Y CA 0.235 58.259 58.100 -0.128 0.000 1.179 24 Y CB -0.090 38.279 38.460 -0.151 0.000 1.025 24 Y HN -0.002 nan 8.280 nan 0.000 0.541 25 G N 0.553 109.440 108.800 0.144 0.000 2.476 25 G HA2 -0.288 3.685 3.960 0.021 0.000 0.218 25 G HA3 -0.288 3.685 3.960 0.021 0.000 0.218 25 G C 1.863 176.781 174.900 0.029 0.000 1.164 25 G CA 1.048 46.188 45.100 0.067 0.000 0.768 25 G HN 0.489 nan 8.290 nan 0.000 0.560 26 G N 0.408 109.233 108.800 0.041 0.000 2.529 26 G HA2 -0.296 3.677 3.960 0.021 0.000 0.219 26 G HA3 -0.296 3.677 3.960 0.021 0.000 0.219 26 G C 1.589 176.494 174.900 0.008 0.000 1.177 26 G CA 1.350 46.468 45.100 0.030 0.000 0.773 26 G HN 0.534 nan 8.290 nan 0.000 0.573 27 E N 0.321 120.533 120.200 0.020 0.000 2.047 27 E HA -0.001 4.362 4.350 0.021 0.000 0.191 27 E C 2.888 179.454 176.600 -0.057 0.000 0.987 27 E CA 0.827 57.224 56.400 -0.005 0.000 0.799 27 E CB -0.246 29.463 29.700 0.015 0.000 0.752 27 E HN 0.340 nan 8.360 nan 0.000 0.449 28 A N 1.168 123.948 122.820 -0.067 0.000 1.940 28 A HA -0.190 4.143 4.320 0.021 0.000 0.219 28 A C 2.180 179.658 177.584 -0.177 0.000 1.176 28 A CA 1.069 53.040 52.037 -0.110 0.000 0.631 28 A CB -0.649 18.292 19.000 -0.098 0.000 0.814 28 A HN 0.326 nan 8.150 nan 0.000 0.446 29 L N -0.746 120.353 121.223 -0.208 0.000 2.017 29 L HA -0.207 4.146 4.340 0.021 0.000 0.208 29 L C 2.267 178.804 176.870 -0.554 0.000 1.073 29 L CA 1.582 56.161 54.840 -0.436 0.000 0.745 29 L CB -0.650 41.234 42.059 -0.293 0.000 0.894 29 L HN 0.351 nan 8.230 nan 0.000 0.432 30 D N 0.151 120.430 120.400 -0.201 0.000 2.137 30 D HA -0.241 4.412 4.640 0.021 0.000 0.189 30 D C 2.209 178.467 176.300 -0.070 0.000 0.998 30 D CA 1.525 55.492 54.000 -0.056 0.000 0.839 30 D CB -0.259 40.542 40.800 0.001 0.000 0.962 30 D HN 0.215 nan 8.370 nan 0.000 0.446 31 R N -0.111 120.335 120.500 -0.090 0.000 2.139 31 R HA -0.101 4.252 4.340 0.021 0.000 0.243 31 R C 2.305 178.568 176.300 -0.061 0.000 1.145 31 R CA 1.542 57.597 56.100 -0.075 0.000 0.976 31 R CB -0.436 29.814 30.300 -0.084 0.000 0.866 31 R HN 0.240 nan 8.270 nan 0.000 0.449 32 T N 0.524 115.003 114.554 -0.126 0.000 2.812 32 T HA -0.053 4.310 4.350 0.021 0.000 0.264 32 T C 1.356 176.116 174.700 0.100 0.000 1.042 32 T CA 0.941 63.041 62.100 0.001 0.000 1.140 32 T CB -0.191 68.590 68.868 -0.144 0.000 0.870 32 T HN 0.048 nan 8.240 nan 0.000 0.445 33 F N 1.718 121.718 119.950 0.083 0.000 2.216 33 F HA 0.013 4.476 4.527 -0.107 0.000 0.300 33 F C 2.576 178.399 175.800 0.038 0.000 1.085 33 F CA 0.457 58.501 58.000 0.073 0.000 1.326 33 F CB -0.773 38.251 39.000 0.041 0.000 1.027 33 F HN 0.211 nan 8.300 nan 0.000 0.497 34 Q N -0.907 118.999 119.800 0.176 0.000 2.204 34 Q HA -0.053 4.300 4.340 0.021 0.000 0.198 34 Q C 2.229 178.195 176.000 -0.057 0.000 0.946 34 Q CA 1.288 57.127 55.803 0.060 0.000 0.859 34 Q CB 0.098 28.851 28.738 0.025 0.000 0.946 34 Q HN 0.237 nan 8.270 nan 0.000 0.474 35 S N -0.233 115.353 115.700 -0.189 0.000 2.425 35 S HA 0.068 4.550 4.470 0.021 0.000 0.225 35 S C 0.004 174.187 174.600 -0.695 0.000 1.024 35 S CA 0.424 58.323 58.200 -0.502 0.000 0.951 35 S CB 0.231 62.931 63.200 -0.834 0.000 0.796 35 S HN 0.181 nan 8.310 nan 0.000 0.498 36 F N 2.130 122.138 119.950 0.096 0.000 2.451 36 F HA 0.372 4.904 4.527 0.009 0.000 0.367 36 F C -1.957 173.929 175.800 0.143 0.000 1.100 36 F CA -2.224 55.837 58.000 0.102 0.000 1.171 36 F CB 1.275 40.328 39.000 0.089 0.000 1.405 36 F HN -0.043 nan 8.300 nan 0.000 0.482 37 P HA -0.114 nan 4.420 nan 0.000 0.230 37 P C 1.483 178.903 177.300 0.201 0.000 1.158 37 P CA 1.085 64.301 63.100 0.193 0.000 0.769 37 P CB 0.286 32.051 31.700 0.109 0.000 0.807 38 T N 0.246 114.929 114.554 0.215 0.000 2.881 38 T HA -0.087 4.276 4.350 0.021 0.000 0.270 38 T C 1.782 176.624 174.700 0.237 0.000 1.068 38 T CA 2.215 64.421 62.100 0.177 0.000 1.131 38 T CB -0.743 68.221 68.868 0.160 0.000 0.871 38 T HN 0.364 nan 8.240 nan 0.000 0.479 39 T N 0.596 115.347 114.554 0.327 0.000 2.788 39 T HA -0.038 4.325 4.350 0.021 0.000 0.268 39 T C 1.798 176.813 174.700 0.526 0.000 1.044 39 T CA 0.809 63.178 62.100 0.449 0.000 1.139 39 T CB -0.297 68.853 68.868 0.471 0.000 0.867 39 T HN 0.371 nan 8.240 nan 0.000 0.454 40 K N 0.720 121.324 120.400 0.340 0.000 2.366 40 K HA -0.120 4.213 4.320 0.021 0.000 0.202 40 K C 2.347 178.991 176.600 0.073 0.000 1.045 40 K CA 1.311 57.618 56.287 0.034 0.000 0.934 40 K CB -0.685 31.758 32.500 -0.095 0.000 0.746 40 K HN 0.346 nan 8.250 nan 0.000 0.470 41 T N 0.204 114.805 114.554 0.079 0.000 2.792 41 T HA -0.192 4.170 4.350 0.021 0.000 0.268 41 T C 0.900 175.469 174.700 -0.219 0.000 1.059 41 T CA 1.440 63.481 62.100 -0.098 0.000 1.136 41 T CB -0.185 68.564 68.868 -0.199 0.000 0.846 41 T HN 0.299 nan 8.240 nan 0.000 0.489 42 Y N -1.407 118.786 120.300 -0.179 0.000 2.458 42 Y HA 0.362 5.084 4.550 0.286 0.000 0.256 42 Y C 0.331 175.748 175.900 -0.806 0.000 1.159 42 Y CA -0.401 57.422 58.100 -0.463 0.000 1.261 42 Y CB 0.459 38.543 38.460 -0.628 0.000 1.119 42 Y HN 0.168 nan 8.280 nan 0.000 0.524 43 F N 0.166 120.025 119.950 -0.151 0.000 2.688 43 F HA 0.320 4.686 4.527 -0.268 0.000 0.376 43 F C -1.881 173.713 175.800 -0.343 0.000 1.428 43 F CA -1.580 56.085 58.000 -0.557 0.000 1.156 43 F CB 0.792 39.348 39.000 -0.739 0.000 1.141 43 F HN -0.099 nan 8.300 nan 0.000 0.521 44 P HA -0.145 nan 4.420 nan 0.000 0.229 44 P C 1.097 178.487 177.300 0.150 0.000 1.160 44 P CA 1.376 64.510 63.100 0.056 0.000 0.777 44 P CB -0.169 31.556 31.700 0.041 0.000 0.814 45 H N -2.448 116.684 119.070 0.102 0.000 2.539 45 H HA 0.205 4.774 4.556 0.021 0.000 0.267 45 H C 0.215 175.758 175.328 0.358 0.000 0.982 45 H CA -0.579 55.579 56.048 0.182 0.000 1.146 45 H CB -1.074 28.794 29.762 0.177 0.000 1.382 45 H HN 0.123 nan 8.280 nan 0.000 0.577 46 F N 2.134 121.967 119.950 -0.195 0.000 2.396 46 F HA 0.084 4.654 4.527 0.072 0.000 0.343 46 F C 0.657 176.398 175.800 -0.099 0.000 1.104 46 F CA -1.226 56.664 58.000 -0.183 0.000 1.161 46 F CB 1.127 39.980 39.000 -0.246 0.000 1.146 46 F HN 0.005 nan 8.300 nan 0.000 0.522 47 D N 4.303 124.706 120.400 0.005 0.000 2.367 47 D HA 0.040 4.693 4.640 0.021 0.000 0.255 47 D C 0.266 176.558 176.300 -0.014 0.000 1.300 47 D CA 0.141 54.127 54.000 -0.024 0.000 0.959 47 D CB 0.585 41.345 40.800 -0.066 0.000 1.064 47 D HN 0.256 nan 8.370 nan 0.000 0.509 48 L N 2.971 124.189 121.223 -0.008 0.000 2.628 48 L HA 0.112 4.465 4.340 0.021 0.000 0.229 48 L C 0.878 177.737 176.870 -0.019 0.000 1.137 48 L CA 0.113 54.923 54.840 -0.049 0.000 0.909 48 L CB -1.156 40.793 42.059 -0.183 0.000 1.137 48 L HN 0.384 nan 8.230 nan 0.000 0.470 49 S N -0.715 114.981 115.700 -0.007 0.000 2.566 49 S HA 0.072 4.555 4.470 0.021 0.000 0.280 49 S C -1.236 173.379 174.600 0.025 0.000 1.343 49 S CA -0.591 57.613 58.200 0.008 0.000 1.036 49 S CB 0.741 63.941 63.200 -0.000 0.000 0.866 49 S HN 0.067 nan 8.310 nan 0.000 0.526 50 P HA -0.049 nan 4.420 nan 0.000 0.213 50 P C 1.173 178.491 177.300 0.030 0.000 1.176 50 P CA 1.872 64.995 63.100 0.039 0.000 0.919 50 P CB -0.326 31.391 31.700 0.028 0.000 0.791 51 G N -1.168 107.640 108.800 0.014 0.000 3.496 51 G HA2 0.153 4.126 3.960 0.021 0.000 0.273 51 G HA3 0.153 4.126 3.960 0.021 0.000 0.273 51 G C 0.155 175.053 174.900 -0.003 0.000 1.279 51 G CA -0.014 45.092 45.100 0.009 0.000 1.041 51 G HN 0.344 nan 8.290 nan 0.000 0.539 52 S N -1.028 114.667 115.700 -0.009 0.000 2.632 52 S HA 0.572 5.055 4.470 0.021 0.000 0.267 52 S C 1.476 176.038 174.600 -0.063 0.000 1.276 52 S CA 0.107 58.283 58.200 -0.040 0.000 0.998 52 S CB 1.897 65.062 63.200 -0.058 0.000 0.953 52 S HN 0.375 nan 8.310 nan 0.000 0.547 53 A N 0.407 123.176 122.820 -0.084 0.000 2.123 53 A HA 0.059 4.392 4.320 0.021 0.000 0.214 53 A C 2.194 179.686 177.584 -0.153 0.000 1.152 53 A CA 0.588 52.573 52.037 -0.086 0.000 0.728 53 A CB -0.680 18.280 19.000 -0.067 0.000 0.814 53 A HN 0.891 nan 8.150 nan 0.000 0.464 54 Q N -0.549 119.091 119.800 -0.266 0.000 2.020 54 Q HA -0.098 4.254 4.340 0.021 0.000 0.198 54 Q C 2.112 177.819 176.000 -0.488 0.000 0.974 54 Q CA 1.632 57.087 55.803 -0.580 0.000 0.829 54 Q CB -0.274 27.894 28.738 -0.951 0.000 0.894 54 Q HN 0.452 nan 8.270 nan 0.000 0.433 55 V N 1.690 121.460 119.914 -0.241 0.000 2.287 55 V HA -0.330 3.803 4.120 0.021 0.000 0.248 55 V C 2.351 178.473 176.094 0.046 0.000 1.053 55 V CA 2.106 64.419 62.300 0.021 0.000 1.027 55 V CB -0.616 31.268 31.823 0.102 0.000 0.646 55 V HN 0.371 nan 8.190 nan 0.000 0.447 56 K N 0.192 120.589 120.400 -0.004 0.000 2.009 56 K HA -0.219 4.114 4.320 0.021 0.000 0.210 56 K C 2.247 178.869 176.600 0.037 0.000 1.049 56 K CA 1.770 58.066 56.287 0.017 0.000 0.929 56 K CB -0.435 32.066 32.500 0.001 0.000 0.714 56 K HN 0.394 nan 8.250 nan 0.000 0.440 57 A N 1.450 124.281 122.820 0.019 0.000 1.903 57 A HA -0.270 4.063 4.320 0.021 0.000 0.219 57 A C 2.185 179.859 177.584 0.150 0.000 1.191 57 A CA 1.955 54.025 52.037 0.054 0.000 0.638 57 A CB -1.192 17.815 19.000 0.013 0.000 0.823 57 A HN 0.618 nan 8.150 nan 0.000 0.451 58 H N -0.976 118.144 119.070 0.083 0.000 2.253 58 H HA -0.130 4.421 4.556 -0.008 0.000 0.296 58 H C 2.475 177.870 175.328 0.112 0.000 1.067 58 H CA 1.366 57.512 56.048 0.164 0.000 1.245 58 H CB -0.541 29.390 29.762 0.281 0.000 1.364 58 H HN 0.460 nan 8.280 nan 0.000 0.494 59 G N 1.551 110.426 108.800 0.125 0.000 2.869 59 G HA2 -0.475 3.498 3.960 0.021 0.000 0.240 59 G HA3 -0.475 3.498 3.960 0.021 0.000 0.240 59 G C 1.671 176.581 174.900 0.017 0.000 1.143 59 G CA 1.596 46.715 45.100 0.032 0.000 0.749 59 G HN 0.447 nan 8.290 nan 0.000 0.646 60 K N 0.711 121.132 120.400 0.036 0.000 2.089 60 K HA -0.207 4.126 4.320 0.021 0.000 0.210 60 K C 2.508 179.130 176.600 0.036 0.000 1.048 60 K CA 2.002 58.309 56.287 0.034 0.000 0.926 60 K CB -0.275 32.246 32.500 0.035 0.000 0.714 60 K HN 0.403 nan 8.250 nan 0.000 0.448 61 K N -0.031 120.380 120.400 0.019 0.000 2.155 61 K HA -0.035 4.298 4.320 0.021 0.000 0.203 61 K C 2.005 178.586 176.600 -0.031 0.000 1.052 61 K CA 0.788 57.081 56.287 0.009 0.000 0.948 61 K CB 0.162 32.678 32.500 0.026 0.000 0.728 61 K HN -0.030 nan 8.250 nan 0.000 0.448 62 V N 0.865 120.710 119.914 -0.115 0.000 2.488 62 V HA -0.141 3.992 4.120 0.021 0.000 0.246 62 V C 2.096 178.223 176.094 0.054 0.000 1.046 62 V CA 1.856 64.103 62.300 -0.089 0.000 1.053 62 V CB -0.122 31.609 31.823 -0.153 0.000 0.679 62 V HN 0.319 nan 8.190 nan 0.000 0.458 63 A N -0.573 122.304 122.820 0.095 0.000 2.066 63 A HA -0.171 4.162 4.320 0.021 0.000 0.218 63 A C 1.901 179.626 177.584 0.234 0.000 1.157 63 A CA 1.545 53.709 52.037 0.211 0.000 0.670 63 A CB -0.396 18.706 19.000 0.170 0.000 0.804 63 A HN 0.528 nan 8.150 nan 0.000 0.453 64 D N 0.439 120.928 120.400 0.148 0.000 2.117 64 D HA -0.041 4.612 4.640 0.021 0.000 0.198 64 D C 2.304 178.693 176.300 0.149 0.000 0.982 64 D CA 1.396 55.484 54.000 0.147 0.000 0.828 64 D CB -0.493 40.368 40.800 0.100 0.000 0.967 64 D HN 0.382 nan 8.370 nan 0.000 0.464 65 A N 1.194 124.089 122.820 0.124 0.000 1.884 65 A HA -0.208 4.124 4.320 0.021 0.000 0.219 65 A C 2.413 180.067 177.584 0.116 0.000 1.197 65 A CA 1.342 53.444 52.037 0.109 0.000 0.637 65 A CB -1.007 18.047 19.000 0.090 0.000 0.827 65 A HN 0.239 nan 8.150 nan 0.000 0.450 66 L N -0.983 120.335 121.223 0.157 0.000 2.093 66 L HA -0.154 4.199 4.340 0.021 0.000 0.208 66 L C 2.822 179.684 176.870 -0.013 0.000 1.085 66 L CA 1.649 56.570 54.840 0.136 0.000 0.755 66 L CB -0.917 41.319 42.059 0.295 0.000 0.904 66 L HN 0.414 nan 8.230 nan 0.000 0.435 67 T N -1.067 113.584 114.554 0.162 0.000 2.635 67 T HA -0.238 4.124 4.350 0.021 0.000 0.267 67 T C 1.877 176.580 174.700 0.005 0.000 1.040 67 T CA 2.111 64.274 62.100 0.104 0.000 1.156 67 T CB -0.423 68.627 68.868 0.304 0.000 0.863 67 T HN 0.315 nan 8.240 nan 0.000 0.430 68 T N 1.788 116.395 114.554 0.090 0.000 2.680 68 T HA -0.194 4.169 4.350 0.021 0.000 0.268 68 T C 2.263 177.066 174.700 0.172 0.000 1.033 68 T CA 1.482 63.666 62.100 0.140 0.000 1.152 68 T CB -0.596 68.359 68.868 0.144 0.000 0.859 68 T HN 0.487 nan 8.240 nan 0.000 0.452 69 A N 0.555 123.436 122.820 0.103 0.000 1.898 69 A HA -0.012 4.321 4.320 0.021 0.000 0.216 69 A C 2.585 180.184 177.584 0.026 0.000 1.181 69 A CA 1.304 53.414 52.037 0.122 0.000 0.620 69 A CB -0.903 18.194 19.000 0.161 0.000 0.819 69 A HN 0.365 nan 8.150 nan 0.000 0.442 70 V N 0.126 119.947 119.914 -0.155 0.000 2.282 70 V HA -0.325 3.808 4.120 0.021 0.000 0.249 70 V C 3.060 179.002 176.094 -0.254 0.000 1.057 70 V CA 2.112 64.187 62.300 -0.375 0.000 1.032 70 V CB -1.311 30.109 31.823 -0.672 0.000 0.645 70 V HN 0.618 nan 8.190 nan 0.000 0.447 71 A N -0.785 121.895 122.820 -0.232 0.000 1.978 71 A HA -0.213 4.119 4.320 0.021 0.000 0.220 71 A C 1.384 178.622 177.584 -0.577 0.000 1.170 71 A CA 1.745 53.553 52.037 -0.381 0.000 0.636 71 A CB -0.640 18.078 19.000 -0.471 0.000 0.810 71 A HN 0.782 nan 8.150 nan 0.000 0.448 72 H N -1.097 117.950 119.070 -0.038 0.000 2.421 72 H HA 0.467 5.035 4.556 0.020 0.000 0.241 72 H C 0.716 176.031 175.328 -0.022 0.000 1.428 72 H CA -0.319 55.715 56.048 -0.024 0.000 1.136 72 H CB 0.145 29.900 29.762 -0.012 0.000 1.612 72 H HN 0.264 nan 8.280 nan 0.000 0.537 73 L N -0.095 121.128 121.223 0.000 0.000 2.376 73 L HA -0.104 4.249 4.340 0.021 0.000 0.219 73 L C 1.216 178.098 176.870 0.020 0.000 1.133 73 L CA 0.896 55.740 54.840 0.007 0.000 0.816 73 L CB 0.152 42.174 42.059 -0.061 0.000 0.933 73 L HN 0.463 nan 8.230 nan 0.000 0.449 74 D N -0.672 119.741 120.400 0.021 0.000 2.234 74 D HA -0.110 4.543 4.640 0.021 0.000 0.205 74 D C 0.604 176.925 176.300 0.034 0.000 0.962 74 D CA 1.066 55.080 54.000 0.022 0.000 0.855 74 D CB 0.111 40.921 40.800 0.016 0.000 0.951 74 D HN 0.152 nan 8.370 nan 0.000 0.500 75 D N -0.023 120.416 120.400 0.065 0.000 2.739 75 D HA 0.160 4.813 4.640 0.021 0.000 0.335 75 D C 1.369 177.693 176.300 0.040 0.000 1.216 75 D CA -0.194 53.832 54.000 0.043 0.000 0.808 75 D CB 0.016 40.837 40.800 0.036 0.000 1.121 75 D HN -0.070 nan 8.370 nan 0.000 0.499 76 L N 0.747 121.992 121.223 0.037 0.000 2.046 76 L HA -0.043 4.310 4.340 0.021 0.000 0.208 76 L C -0.583 176.280 176.870 -0.012 0.000 1.077 76 L CA 1.304 56.161 54.840 0.028 0.000 0.747 76 L CB -1.163 40.912 42.059 0.027 0.000 0.896 76 L HN 0.235 nan 8.230 nan 0.000 0.432 77 P HA -0.123 nan 4.420 nan 0.000 0.217 77 P C 1.552 178.821 177.300 -0.051 0.000 1.150 77 P CA 1.586 64.660 63.100 -0.044 0.000 0.832 77 P CB -0.174 31.500 31.700 -0.043 0.000 0.787 78 G N 0.327 109.095 108.800 -0.052 0.000 2.414 78 G HA2 -0.225 3.748 3.960 0.021 0.000 0.215 78 G HA3 -0.225 3.748 3.960 0.021 0.000 0.215 78 G C 1.712 176.552 174.900 -0.101 0.000 1.188 78 G CA 0.988 46.044 45.100 -0.073 0.000 0.783 78 G HN 0.313 nan 8.290 nan 0.000 0.537 79 A N 0.250 122.997 122.820 -0.121 0.000 1.917 79 A HA 0.094 4.427 4.320 0.021 0.000 0.219 79 A C 2.087 179.622 177.584 -0.083 0.000 1.182 79 A CA 1.318 53.255 52.037 -0.165 0.000 0.633 79 A CB -0.298 18.647 19.000 -0.092 0.000 0.819 79 A HN 0.368 nan 8.150 nan 0.000 0.448 80 L N 0.037 121.233 121.223 -0.045 0.000 3.014 80 L HA 0.087 4.440 4.340 0.021 0.000 0.263 80 L C 1.861 178.719 176.870 -0.021 0.000 1.207 80 L CA 0.593 55.423 54.840 -0.017 0.000 1.017 80 L CB 0.328 42.379 42.059 -0.014 0.000 1.360 80 L HN 0.484 nan 8.230 nan 0.000 0.560 81 S N -0.162 115.515 115.700 -0.038 0.000 2.547 81 S HA -0.072 4.411 4.470 0.021 0.000 0.235 81 S C 1.701 176.286 174.600 -0.024 0.000 0.980 81 S CA 0.830 59.004 58.200 -0.043 0.000 0.941 81 S CB 0.064 63.232 63.200 -0.054 0.000 0.763 81 S HN 0.382 nan 8.310 nan 0.000 0.532 82 A N 0.504 123.323 122.820 -0.001 0.000 2.220 82 A HA 0.522 4.855 4.320 0.021 0.000 0.211 82 A C 1.945 179.554 177.584 0.043 0.000 1.176 82 A CA -0.020 52.025 52.037 0.012 0.000 0.834 82 A CB -0.233 18.777 19.000 0.016 0.000 0.868 82 A HN 0.533 nan 8.150 nan 0.000 0.488 83 L N -1.567 119.698 121.223 0.069 0.000 2.354 83 L HA 0.036 4.389 4.340 0.021 0.000 0.212 83 L C 2.505 179.505 176.870 0.216 0.000 1.091 83 L CA 0.648 55.589 54.840 0.168 0.000 0.828 83 L CB -0.071 42.098 42.059 0.184 0.000 0.973 83 L HN 0.359 nan 8.230 nan 0.000 0.461 84 S N -0.021 115.719 115.700 0.068 0.000 2.420 84 S HA -0.219 4.264 4.470 0.021 0.000 0.237 84 S C 1.299 175.883 174.600 -0.026 0.000 1.023 84 S CA 1.741 59.934 58.200 -0.011 0.000 0.991 84 S CB -0.053 63.096 63.200 -0.085 0.000 0.792 84 S HN 0.421 nan 8.310 nan 0.000 0.488 85 D N -0.105 120.297 120.400 0.004 0.000 2.394 85 D HA 0.176 4.829 4.640 0.021 0.000 0.226 85 D C 1.829 178.173 176.300 0.074 0.000 0.990 85 D CA 0.030 54.020 54.000 -0.016 0.000 0.902 85 D CB -0.221 40.579 40.800 -0.001 0.000 1.038 85 D HN 0.179 nan 8.370 nan 0.000 0.499 86 L N 0.493 121.749 121.223 0.055 0.000 1.997 86 L HA -0.289 4.064 4.340 0.021 0.000 0.216 86 L C 1.710 178.571 176.870 -0.015 0.000 1.074 86 L CA 1.945 56.775 54.840 -0.018 0.000 0.763 86 L CB -0.274 41.714 42.059 -0.119 0.000 0.890 86 L HN 0.252 nan 8.230 nan 0.000 0.434 87 H N -1.518 117.600 119.070 0.080 0.000 2.482 87 H HA 0.075 4.623 4.556 -0.012 0.000 0.286 87 H C 1.950 177.338 175.328 0.099 0.000 1.017 87 H CA 0.986 57.106 56.048 0.120 0.000 1.322 87 H CB 0.131 30.020 29.762 0.211 0.000 1.426 87 H HN 0.451 nan 8.280 nan 0.000 0.546 88 A N -0.171 122.708 122.820 0.099 0.000 1.887 88 A HA -0.055 4.278 4.320 0.021 0.000 0.212 88 A C 1.549 179.286 177.584 0.256 0.000 1.198 88 A CA 0.752 52.732 52.037 -0.096 0.000 0.628 88 A CB -0.386 18.317 19.000 -0.494 0.000 0.847 88 A HN 0.285 nan 8.150 nan 0.000 0.449 89 Y N 0.018 120.321 120.300 0.004 0.000 2.231 89 Y HA 0.064 4.623 4.550 0.016 0.000 0.294 89 Y C 2.393 178.320 175.900 0.044 0.000 1.120 89 Y CA 1.343 59.462 58.100 0.032 0.000 1.141 89 Y CB -0.232 38.230 38.460 0.004 0.000 1.022 89 Y HN 0.297 nan 8.280 nan 0.000 0.523 90 K N -0.179 120.317 120.400 0.159 0.000 2.121 90 K HA 0.029 4.362 4.320 0.021 0.000 0.203 90 K C 1.727 178.365 176.600 0.064 0.000 1.041 90 K CA 0.693 57.015 56.287 0.059 0.000 0.969 90 K CB -0.175 32.340 32.500 0.024 0.000 0.799 90 K HN 0.205 nan 8.250 nan 0.000 0.456 91 L N 0.714 121.987 121.223 0.084 0.000 2.492 91 L HA 0.136 4.489 4.340 0.021 0.000 0.223 91 L C 0.335 177.331 176.870 0.209 0.000 1.132 91 L CA -0.015 54.886 54.840 0.102 0.000 0.850 91 L CB -0.003 42.088 42.059 0.052 0.000 0.966 91 L HN 0.155 nan 8.230 nan 0.000 0.454 92 R N 0.651 121.303 120.500 0.253 0.000 3.264 92 R HA -0.128 4.225 4.340 0.021 0.000 0.251 92 R C -0.859 175.680 176.300 0.398 0.000 0.971 92 R CA 0.192 56.487 56.100 0.325 0.000 0.658 92 R CB -2.262 28.157 30.300 0.198 0.000 1.095 92 R HN 0.095 nan 8.270 nan 0.000 0.443 93 V N 1.580 121.781 119.914 0.478 0.000 2.408 93 V HA 0.043 4.176 4.120 0.021 0.000 0.267 93 V C 1.118 177.433 176.094 0.368 0.000 1.047 93 V CA -0.564 61.957 62.300 0.368 0.000 0.937 93 V CB 1.383 33.284 31.823 0.131 0.000 0.999 93 V HN 0.179 nan 8.190 nan 0.000 0.472 94 D N 7.194 127.754 120.400 0.267 0.000 2.662 94 D HA -0.035 4.618 4.640 0.021 0.000 0.237 94 D C -1.390 175.056 176.300 0.244 0.000 1.154 94 D CA -0.852 53.252 54.000 0.173 0.000 0.861 94 D CB 1.562 42.451 40.800 0.149 0.000 1.146 94 D HN 0.296 nan 8.370 nan 0.000 0.518 95 P HA -0.171 nan 4.420 nan 0.000 0.217 95 P C 1.601 179.079 177.300 0.297 0.000 1.148 95 P CA 0.549 63.883 63.100 0.390 0.000 0.828 95 P CB 0.318 32.129 31.700 0.185 0.000 0.783 96 V N -0.042 119.956 119.914 0.141 0.000 2.313 96 V HA -0.364 3.769 4.120 0.021 0.000 0.253 96 V C 1.783 177.889 176.094 0.020 0.000 1.070 96 V CA 2.442 64.779 62.300 0.062 0.000 1.057 96 V CB -1.719 30.121 31.823 0.028 0.000 0.653 96 V HN 0.210 nan 8.190 nan 0.000 0.450 97 N N -0.088 118.610 118.700 -0.004 0.000 2.132 97 N HA -0.212 4.541 4.740 0.021 0.000 0.191 97 N C 1.580 176.942 175.510 -0.247 0.000 1.015 97 N CA 1.807 54.744 53.050 -0.188 0.000 0.864 97 N CB -0.413 37.879 38.487 -0.326 0.000 1.006 97 N HN 0.503 nan 8.380 nan 0.000 0.430 98 F N 1.073 120.968 119.950 -0.091 0.000 2.206 98 F HA 0.053 4.698 4.527 0.196 0.000 0.298 98 F C 2.065 177.810 175.800 -0.092 0.000 1.090 98 F CA 0.794 58.733 58.000 -0.101 0.000 1.323 98 F CB -0.169 38.781 39.000 -0.083 0.000 1.028 98 F HN -0.094 nan 8.300 nan 0.000 0.492 99 K N 0.304 120.774 120.400 0.117 0.000 2.074 99 K HA -0.194 4.139 4.320 0.021 0.000 0.209 99 K C 1.989 178.562 176.600 -0.044 0.000 1.048 99 K CA 1.454 57.760 56.287 0.033 0.000 0.926 99 K CB -0.502 31.996 32.500 -0.003 0.000 0.713 99 K HN 0.320 nan 8.250 nan 0.000 0.444 100 L N 0.250 121.375 121.223 -0.162 0.000 2.131 100 L HA -0.106 4.247 4.340 0.021 0.000 0.206 100 L C 2.367 179.164 176.870 -0.121 0.000 1.087 100 L CA 0.389 55.024 54.840 -0.342 0.000 0.767 100 L CB -0.265 41.454 42.059 -0.567 0.000 0.917 100 L HN 0.179 nan 8.230 nan 0.000 0.441 101 L N -1.203 119.954 121.223 -0.109 0.000 2.209 101 L HA 0.008 4.360 4.340 0.021 0.000 0.207 101 L C 2.449 179.239 176.870 -0.133 0.000 1.094 101 L CA 1.386 56.159 54.840 -0.111 0.000 0.790 101 L CB -0.268 41.688 42.059 -0.171 0.000 0.932 101 L HN -0.030 nan 8.230 nan 0.000 0.447 102 S N -0.886 114.752 115.700 -0.104 0.000 2.370 102 S HA -0.259 4.224 4.470 0.021 0.000 0.226 102 S C 1.979 176.587 174.600 0.014 0.000 1.033 102 S CA 1.440 59.557 58.200 -0.138 0.000 1.011 102 S CB -0.649 62.584 63.200 0.054 0.000 0.852 102 S HN 0.708 nan 8.310 nan 0.000 0.457 103 H N -0.064 119.020 119.070 0.022 0.000 2.353 103 H HA -0.099 4.465 4.556 0.013 0.000 0.300 103 H C 1.903 177.272 175.328 0.067 0.000 1.090 103 H CA 1.718 57.819 56.048 0.088 0.000 1.327 103 H CB -0.230 29.588 29.762 0.094 0.000 1.383 103 H HN 0.427 nan 8.280 nan 0.000 0.508 104 C N 0.632 119.884 119.300 -0.079 0.000 2.464 104 C HA -0.035 4.438 4.460 0.021 0.000 0.278 104 C C 2.789 177.675 174.990 -0.174 0.000 1.375 104 C CA -0.178 58.745 59.018 -0.157 0.000 1.761 104 C CB -0.911 26.810 27.740 -0.031 0.000 1.944 104 C HN 0.467 nan 8.230 nan 0.000 0.509 105 L N 0.712 121.830 121.223 -0.175 0.000 2.044 105 L HA 0.010 4.363 4.340 0.021 0.000 0.205 105 L C 2.355 179.208 176.870 -0.029 0.000 1.075 105 L CA 1.613 56.350 54.840 -0.171 0.000 0.747 105 L CB -1.214 40.569 42.059 -0.460 0.000 0.903 105 L HN 0.288 nan 8.230 nan 0.000 0.435 106 L N -1.671 119.602 121.223 0.083 0.000 1.990 106 L HA -0.299 4.054 4.340 0.021 0.000 0.213 106 L C 2.459 179.209 176.870 -0.200 0.000 1.072 106 L CA 1.437 56.365 54.840 0.147 0.000 0.755 106 L CB -0.762 41.432 42.059 0.225 0.000 0.889 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.380 119.361 119.914 -0.288 0.000 2.233 107 V HA -0.405 3.728 4.120 0.021 0.000 0.252 107 V C 2.511 178.408 176.094 -0.329 0.000 1.063 107 V CA 2.682 64.770 62.300 -0.353 0.000 1.032 107 V CB -1.268 30.348 31.823 -0.346 0.000 0.645 107 V HN 0.537 nan 8.190 nan 0.000 0.446 108 T N 0.150 114.556 114.554 -0.246 0.000 2.759 108 T HA -0.172 4.191 4.350 0.021 0.000 0.269 108 T C 1.825 176.354 174.700 -0.285 0.000 1.042 108 T CA 1.525 63.485 62.100 -0.234 0.000 1.140 108 T CB -0.353 68.397 68.868 -0.197 0.000 0.864 108 T HN 0.158 nan 8.240 nan 0.000 0.455 109 L N 1.144 122.223 121.223 -0.239 0.000 2.056 109 L HA 0.127 4.480 4.340 0.021 0.000 0.207 109 L C 2.850 179.518 176.870 -0.337 0.000 1.078 109 L CA 1.455 56.185 54.840 -0.183 0.000 0.749 109 L CB -1.438 40.626 42.059 0.008 0.000 0.901 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 A N -1.257 121.099 122.820 -0.774 0.000 1.908 110 A HA -0.271 4.062 4.320 0.021 0.000 0.218 110 A C 2.499 179.812 177.584 -0.452 0.000 1.181 110 A CA 2.036 53.520 52.037 -0.922 0.000 0.627 110 A CB -1.339 16.954 19.000 -1.177 0.000 0.818 110 A HN 0.549 nan 8.150 nan 0.000 0.445 111 C N -1.338 117.707 119.300 -0.426 0.000 2.413 111 C HA -0.106 4.367 4.460 0.021 0.000 0.276 111 C C 2.394 177.040 174.990 -0.573 0.000 1.248 111 C CA 1.002 59.741 59.018 -0.465 0.000 1.742 111 C CB -1.570 25.827 27.740 -0.571 0.000 2.017 111 C HN 0.656 nan 8.230 nan 0.000 0.481 112 H N -1.318 117.496 119.070 -0.427 0.000 2.547 112 H HA 0.071 4.638 4.556 0.019 0.000 0.266 112 H C 0.155 175.069 175.328 -0.689 0.000 0.988 112 H CA 0.951 56.656 56.048 -0.570 0.000 1.147 112 H CB 0.015 29.307 29.762 -0.784 0.000 1.365 112 H HN 0.661 nan 8.280 nan 0.000 0.589 113 H N -0.932 118.091 119.070 -0.078 0.000 3.385 113 H HA 0.085 4.652 4.556 0.020 0.000 0.205 113 H C -1.969 173.380 175.328 0.035 0.000 1.317 113 H CA -0.843 55.212 56.048 0.012 0.000 1.289 113 H CB 0.963 30.759 29.762 0.058 0.000 2.427 113 H HN 0.233 nan 8.280 nan 0.000 0.522 114 P HA -0.094 nan 4.420 nan 0.000 0.221 114 P C 1.355 178.743 177.300 0.146 0.000 1.145 114 P CA 1.123 64.275 63.100 0.087 0.000 0.795 114 P CB 0.248 31.957 31.700 0.015 0.000 0.775 115 T N 0.176 114.809 114.554 0.131 0.000 3.043 115 T HA -0.014 4.349 4.350 0.021 0.000 0.263 115 T C 1.344 176.122 174.700 0.129 0.000 1.094 115 T CA 0.855 63.023 62.100 0.113 0.000 1.127 115 T CB -0.099 68.823 68.868 0.089 0.000 0.905 115 T HN 0.334 nan 8.240 nan 0.000 0.490 116 E N -0.061 120.244 120.200 0.174 0.000 2.498 116 E HA 0.099 4.461 4.350 0.021 0.000 0.203 116 E C 0.317 177.025 176.600 0.180 0.000 1.013 116 E CA -0.243 56.241 56.400 0.139 0.000 0.927 116 E CB -0.299 29.470 29.700 0.115 0.000 1.012 116 E HN 0.354 nan 8.360 nan 0.000 0.482 117 F N 4.553 124.542 119.950 0.064 0.000 2.575 117 F HA -0.001 4.538 4.527 0.021 0.000 0.380 117 F C 0.699 176.542 175.800 0.072 0.000 1.153 117 F CA -0.099 57.938 58.000 0.061 0.000 1.360 117 F CB -0.886 38.137 39.000 0.038 0.000 1.722 117 F HN -0.166 nan 8.300 nan 0.000 0.647 118 T N -0.969 113.557 114.554 -0.047 0.000 2.766 118 T HA 0.187 4.550 4.350 0.021 0.000 0.295 118 T C -1.534 173.070 174.700 -0.160 0.000 1.024 118 T CA -1.436 60.628 62.100 -0.060 0.000 1.018 118 T CB 1.144 69.991 68.868 -0.035 0.000 1.002 118 T HN 0.027 nan 8.240 nan 0.000 0.532 119 P HA 0.041 nan 4.420 nan 0.000 0.214 119 P C 1.870 179.088 177.300 -0.137 0.000 1.162 119 P CA 1.388 64.418 63.100 -0.117 0.000 0.874 119 P CB -0.385 31.272 31.700 -0.072 0.000 0.784 120 A N -0.349 122.413 122.820 -0.097 0.000 1.929 120 A HA -0.267 4.066 4.320 0.021 0.000 0.221 120 A C 2.365 179.896 177.584 -0.089 0.000 1.211 120 A CA 2.560 54.548 52.037 -0.082 0.000 0.657 120 A CB -1.952 17.014 19.000 -0.056 0.000 0.827 120 A HN 0.057 nan 8.150 nan 0.000 0.462 121 V N -0.734 119.115 119.914 -0.107 0.000 2.307 121 V HA -0.303 3.829 4.120 0.021 0.000 0.245 121 V C 2.354 178.370 176.094 -0.130 0.000 1.045 121 V CA 2.339 64.574 62.300 -0.108 0.000 1.024 121 V CB -1.087 30.678 31.823 -0.097 0.000 0.651 121 V HN 0.879 nan 8.190 nan 0.000 0.449 122 H N 0.332 119.107 119.070 -0.493 0.000 2.297 122 H HA -0.318 4.251 4.556 0.021 0.000 0.289 122 H C 2.210 177.439 175.328 -0.166 0.000 1.105 122 H CA 1.967 57.689 56.048 -0.544 0.000 1.219 122 H CB 0.024 29.348 29.762 -0.730 0.000 1.351 122 H HN 0.433 nan 8.280 nan 0.000 0.481 123 A N 0.038 122.824 122.820 -0.055 0.000 1.877 123 A HA -0.172 4.161 4.320 0.021 0.000 0.216 123 A C 2.628 180.204 177.584 -0.013 0.000 1.186 123 A CA 1.773 53.772 52.037 -0.064 0.000 0.620 123 A CB -0.816 18.123 19.000 -0.101 0.000 0.822 123 A HN 0.543 nan 8.150 nan 0.000 0.443 124 S N -0.256 115.425 115.700 -0.032 0.000 2.383 124 S HA -0.137 4.346 4.470 0.021 0.000 0.229 124 S C 1.721 176.300 174.600 -0.035 0.000 1.030 124 S CA 1.570 59.749 58.200 -0.035 0.000 1.002 124 S CB -0.340 62.827 63.200 -0.056 0.000 0.829 124 S HN 0.343 nan 8.310 nan 0.000 0.467 125 L N 1.677 122.877 121.223 -0.040 0.000 2.131 125 L HA 0.022 4.375 4.340 0.021 0.000 0.206 125 L C 2.112 178.848 176.870 -0.223 0.000 1.087 125 L CA 1.417 56.161 54.840 -0.160 0.000 0.767 125 L CB -1.069 40.912 42.059 -0.129 0.000 0.917 125 L HN 0.199 nan 8.230 nan 0.000 0.441 126 D N -0.172 120.251 120.400 0.039 0.000 2.133 126 D HA -0.274 4.378 4.640 0.021 0.000 0.192 126 D C 2.255 178.614 176.300 0.100 0.000 1.001 126 D CA 1.521 55.618 54.000 0.161 0.000 0.844 126 D CB 0.092 41.010 40.800 0.197 0.000 0.944 126 D HN 0.135 nan 8.370 nan 0.000 0.447 127 K N -1.435 118.999 120.400 0.056 0.000 2.148 127 K HA -0.111 4.222 4.320 0.021 0.000 0.204 127 K C 1.984 178.629 176.600 0.075 0.000 1.050 127 K CA 0.664 56.984 56.287 0.055 0.000 0.942 127 K CB -0.239 32.279 32.500 0.030 0.000 0.724 127 K HN 0.196 nan 8.250 nan 0.000 0.446 128 F N 0.663 120.521 119.950 -0.154 0.000 2.163 128 F HA -0.066 4.480 4.527 0.031 0.000 0.297 128 F C 1.437 177.225 175.800 -0.019 0.000 1.094 128 F CA 1.159 59.056 58.000 -0.172 0.000 1.290 128 F CB -0.577 38.211 39.000 -0.353 0.000 1.017 128 F HN -0.061 nan 8.300 nan 0.000 0.483 129 F N 0.661 120.534 119.950 -0.128 0.000 2.095 129 F HA -0.208 4.346 4.527 0.044 0.000 0.298 129 F C 2.698 178.404 175.800 -0.155 0.000 1.104 129 F CA 0.712 58.575 58.000 -0.229 0.000 1.232 129 F CB -1.011 37.967 39.000 -0.036 0.000 0.987 129 F HN 0.118 nan 8.300 nan 0.000 0.475 130 A N 0.285 123.182 122.820 0.128 0.000 1.940 130 A HA -0.189 4.144 4.320 0.021 0.000 0.219 130 A C 2.316 179.888 177.584 -0.020 0.000 1.176 130 A CA 1.880 53.947 52.037 0.051 0.000 0.631 130 A CB -1.098 17.935 19.000 0.056 0.000 0.814 130 A HN 0.366 nan 8.150 nan 0.000 0.446 131 A N -0.825 121.979 122.820 -0.027 0.000 1.897 131 A HA 0.105 4.438 4.320 0.021 0.000 0.215 131 A C 2.201 179.724 177.584 -0.101 0.000 1.181 131 A CA 1.520 53.530 52.037 -0.045 0.000 0.620 131 A CB -0.751 18.253 19.000 0.007 0.000 0.821 131 A HN 0.366 nan 8.150 nan 0.000 0.443 132 V N 0.219 120.036 119.914 -0.161 0.000 2.358 132 V HA -0.208 3.925 4.120 0.021 0.000 0.246 132 V C 2.743 178.714 176.094 -0.205 0.000 1.047 132 V CA 2.268 64.456 62.300 -0.187 0.000 1.035 132 V CB -0.850 30.812 31.823 -0.268 0.000 0.658 132 V HN 0.554 nan 8.190 nan 0.000 0.452 133 S N -0.153 115.424 115.700 -0.205 0.000 2.383 133 S HA -0.218 4.265 4.470 0.021 0.000 0.229 133 S C 2.036 176.380 174.600 -0.427 0.000 1.030 133 S CA 1.965 59.939 58.200 -0.376 0.000 1.002 133 S CB -0.467 62.614 63.200 -0.198 0.000 0.829 133 S HN 0.676 nan 8.310 nan 0.000 0.467 134 T N 1.936 116.345 114.554 -0.242 0.000 2.867 134 T HA 0.001 4.364 4.350 0.021 0.000 0.268 134 T C 1.893 176.463 174.700 -0.218 0.000 1.057 134 T CA 0.817 62.797 62.100 -0.199 0.000 1.136 134 T CB -0.283 68.518 68.868 -0.112 0.000 0.874 134 T HN 0.175 nan 8.240 nan 0.000 0.466 135 V N 2.089 121.878 119.914 -0.208 0.000 2.221 135 V HA -0.100 4.033 4.120 0.021 0.000 0.240 135 V C 2.421 178.373 176.094 -0.237 0.000 1.041 135 V CA 1.478 63.670 62.300 -0.179 0.000 0.991 135 V CB -0.821 30.927 31.823 -0.125 0.000 0.634 135 V HN 0.456 nan 8.190 nan 0.000 0.450 136 L N 1.090 122.137 121.223 -0.293 0.000 2.468 136 L HA -0.195 4.158 4.340 0.021 0.000 0.225 136 L C 2.138 178.728 176.870 -0.466 0.000 1.139 136 L CA 1.933 56.566 54.840 -0.346 0.000 0.792 136 L CB -1.501 40.309 42.059 -0.416 0.000 0.916 136 L HN 0.665 nan 8.230 nan 0.000 0.446 137 T N -5.294 108.965 114.554 -0.492 0.000 3.069 137 T HA 0.040 4.403 4.350 0.021 0.000 0.252 137 T C 1.744 176.264 174.700 -0.300 0.000 1.053 137 T CA 0.384 62.241 62.100 -0.404 0.000 0.964 137 T CB 0.222 68.933 68.868 -0.263 0.000 1.005 137 T HN 0.355 nan 8.240 nan 0.000 0.532 138 S N 1.535 117.075 115.700 -0.266 0.000 2.474 138 S HA -0.076 4.407 4.470 0.021 0.000 0.235 138 S C 1.852 176.343 174.600 -0.182 0.000 0.997 138 S CA 0.813 58.905 58.200 -0.179 0.000 0.949 138 S CB -0.428 62.683 63.200 -0.148 0.000 0.766 138 S HN 0.639 nan 8.310 nan 0.000 0.517 139 K N 0.002 120.220 120.400 -0.303 0.000 2.432 139 K HA 0.086 4.419 4.320 0.021 0.000 0.196 139 K C 1.279 177.795 176.600 -0.140 0.000 1.038 139 K CA 0.617 56.727 56.287 -0.294 0.000 0.986 139 K CB -0.308 31.930 32.500 -0.437 0.000 0.782 139 K HN 0.625 nan 8.250 nan 0.000 0.485 140 Y N 0.939 121.221 120.300 -0.030 0.000 2.365 140 Y HA -0.005 4.548 4.550 0.005 0.000 0.293 140 Y C 1.374 177.270 175.900 -0.006 0.000 1.119 140 Y CA -0.110 57.992 58.100 0.005 0.000 1.203 140 Y CB 0.190 38.658 38.460 0.013 0.000 1.026 140 Y HN 0.081 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.571 120.500 0.118 0.000 2.786 141 R HA 0.000 4.353 4.340 0.021 0.000 0.208 141 R CA 0.000 56.134 56.100 0.056 0.000 0.921 141 R CB 0.000 30.320 30.300 0.033 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535