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 3d1k_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.026 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 L N 3.214 124.458 121.223 0.036 0.000 2.319 2 L HA 0.524 4.859 4.340 -0.008 0.000 0.280 2 L C 1.095 177.985 176.870 0.033 0.000 1.099 2 L CA -0.398 54.471 54.840 0.049 0.000 0.828 2 L CB 1.244 43.350 42.059 0.078 0.000 1.150 2 L HN 0.932 nan 8.230 nan 0.000 0.442 3 S N 0.590 116.306 115.700 0.028 0.000 2.655 3 S HA 0.155 4.621 4.470 -0.008 0.000 0.265 3 S C 0.633 175.243 174.600 0.017 0.000 1.240 3 S CA -0.770 57.441 58.200 0.018 0.000 0.986 3 S CB 1.257 64.465 63.200 0.014 0.000 0.985 3 S HN 0.585 nan 8.310 nan 0.000 0.562 4 D N 0.560 120.967 120.400 0.011 0.000 2.149 4 D HA -0.109 4.526 4.640 -0.008 0.000 0.198 4 D C 1.735 178.038 176.300 0.005 0.000 0.990 4 D CA 1.363 55.367 54.000 0.008 0.000 0.839 4 D CB -0.246 40.557 40.800 0.005 0.000 0.948 4 D HN 0.719 nan 8.370 nan 0.000 0.460 5 K N 0.558 120.962 120.400 0.006 0.000 2.057 5 K HA -0.148 4.167 4.320 -0.008 0.000 0.207 5 K C 1.371 177.974 176.600 0.005 0.000 1.049 5 K CA 1.339 57.629 56.287 0.004 0.000 0.931 5 K CB 0.156 32.659 32.500 0.004 0.000 0.714 5 K HN -0.045 nan 8.250 nan 0.000 0.440 6 D N 0.798 121.205 120.400 0.013 0.000 2.117 6 D HA -0.135 4.500 4.640 -0.008 0.000 0.197 6 D C 1.775 178.076 176.300 0.001 0.000 0.987 6 D CA 1.222 55.234 54.000 0.019 0.000 0.829 6 D CB 0.038 40.863 40.800 0.042 0.000 0.961 6 D HN 0.288 nan 8.370 nan 0.000 0.460 7 K N 0.773 121.174 120.400 0.002 0.000 2.057 7 K HA -0.047 4.268 4.320 -0.008 0.000 0.207 7 K C 2.179 178.757 176.600 -0.037 0.000 1.049 7 K CA 1.129 57.404 56.287 -0.020 0.000 0.931 7 K CB -0.066 32.434 32.500 -0.000 0.000 0.714 7 K HN 0.006 nan 8.250 nan 0.000 0.440 8 A N 1.493 124.302 122.820 -0.019 0.000 1.933 8 A HA -0.091 4.224 4.320 -0.008 0.000 0.218 8 A C 2.361 179.932 177.584 -0.021 0.000 1.175 8 A CA 1.762 53.789 52.037 -0.017 0.000 0.628 8 A CB -0.626 18.369 19.000 -0.008 0.000 0.814 8 A HN 0.331 nan 8.150 nan 0.000 0.444 9 A N -0.600 122.209 122.820 -0.019 0.000 1.898 9 A HA 0.038 4.353 4.320 -0.008 0.000 0.216 9 A C 2.213 179.780 177.584 -0.029 0.000 1.181 9 A CA 1.700 53.730 52.037 -0.013 0.000 0.620 9 A CB -0.818 18.182 19.000 -0.000 0.000 0.819 9 A HN 0.358 nan 8.150 nan 0.000 0.442 10 V N -0.017 119.849 119.914 -0.080 0.000 2.358 10 V HA -0.246 3.869 4.120 -0.008 0.000 0.246 10 V C 2.624 178.643 176.094 -0.126 0.000 1.047 10 V CA 2.160 64.352 62.300 -0.180 0.000 1.035 10 V CB -0.806 30.761 31.823 -0.428 0.000 0.658 10 V HN 0.515 nan 8.190 nan 0.000 0.452 11 R N 0.124 120.569 120.500 -0.091 0.000 2.081 11 R HA -0.134 4.201 4.340 -0.008 0.000 0.235 11 R C 2.424 178.735 176.300 0.018 0.000 1.131 11 R CA 1.537 57.627 56.100 -0.017 0.000 0.960 11 R CB -0.584 29.705 30.300 -0.018 0.000 0.856 11 R HN 0.540 nan 8.270 nan 0.000 0.436 12 A N 1.073 123.890 122.820 -0.004 0.000 1.898 12 A HA -0.139 4.177 4.320 -0.008 0.000 0.216 12 A C 2.073 179.650 177.584 -0.012 0.000 1.181 12 A CA 0.939 52.971 52.037 -0.008 0.000 0.620 12 A CB -0.409 18.585 19.000 -0.010 0.000 0.819 12 A HN 0.232 nan 8.150 nan 0.000 0.442 13 L N -1.092 120.136 121.223 0.007 0.000 2.017 13 L HA -0.126 4.209 4.340 -0.008 0.000 0.208 13 L C 2.287 179.154 176.870 -0.004 0.000 1.073 13 L CA 1.985 56.830 54.840 0.007 0.000 0.745 13 L CB -0.614 41.486 42.059 0.067 0.000 0.894 13 L HN 0.684 nan 8.230 nan 0.000 0.432 14 W N -0.552 120.651 121.300 -0.161 0.000 2.374 14 W HA -0.222 4.434 4.660 -0.006 0.000 0.288 14 W C 2.579 179.011 176.519 -0.145 0.000 1.218 14 W CA 1.278 58.523 57.345 -0.166 0.000 1.245 14 W CB -0.133 29.230 29.460 -0.162 0.000 1.126 14 W HN 0.402 nan 8.180 nan 0.000 0.545 15 S N 0.769 116.412 115.700 -0.095 0.000 2.383 15 S HA -0.211 4.254 4.470 -0.008 0.000 0.229 15 S C 1.714 176.165 174.600 -0.248 0.000 1.030 15 S CA 1.768 59.867 58.200 -0.168 0.000 1.002 15 S CB -0.172 62.985 63.200 -0.071 0.000 0.829 15 S HN 0.318 nan 8.310 nan 0.000 0.467 16 K N 0.534 120.786 120.400 -0.246 0.000 2.137 16 K HA 0.171 4.486 4.320 -0.008 0.000 0.202 16 K C 2.024 178.345 176.600 -0.466 0.000 1.052 16 K CA 1.433 57.556 56.287 -0.274 0.000 0.961 16 K CB -0.169 32.205 32.500 -0.209 0.000 0.741 16 K HN 0.679 nan 8.250 nan 0.000 0.452 17 I N -3.476 116.685 120.570 -0.681 0.000 3.941 17 I HA 0.245 4.410 4.170 -0.008 0.000 0.321 17 I C 1.775 177.371 176.117 -0.868 0.000 1.284 17 I CA 0.209 60.878 61.300 -1.051 0.000 1.226 17 I CB 0.080 37.320 38.000 -1.266 0.000 1.045 17 I HN -0.061 nan 8.210 nan 0.000 0.420 18 G N 3.087 111.179 108.800 -1.181 0.000 2.479 18 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.220 18 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.220 18 G C 1.631 176.130 174.900 -0.669 0.000 1.115 18 G CA 1.048 45.208 45.100 -1.566 0.000 0.757 18 G HN 0.690 nan 8.290 nan 0.000 0.560 19 K N 0.064 120.213 120.400 -0.418 0.000 2.218 19 K HA -0.023 4.292 4.320 -0.008 0.000 0.205 19 K C 1.470 178.007 176.600 -0.105 0.000 1.046 19 K CA 1.614 57.783 56.287 -0.196 0.000 0.933 19 K CB -0.215 32.216 32.500 -0.114 0.000 0.728 19 K HN 0.146 nan 8.250 nan 0.000 0.454 20 S N 0.697 116.349 115.700 -0.080 0.000 2.574 20 S HA 0.088 4.554 4.470 -0.008 0.000 0.242 20 S C 1.111 175.729 174.600 0.031 0.000 0.982 20 S CA -0.187 58.035 58.200 0.036 0.000 0.977 20 S CB 0.532 63.867 63.200 0.225 0.000 0.814 20 S HN 0.391 nan 8.310 nan 0.000 0.464 21 S N 2.832 118.516 115.700 -0.026 0.000 2.378 21 S HA -0.235 4.230 4.470 -0.008 0.000 0.229 21 S C 1.518 176.188 174.600 0.116 0.000 1.052 21 S CA 1.985 60.256 58.200 0.120 0.000 1.084 21 S CB -0.321 62.983 63.200 0.172 0.000 0.950 21 S HN 0.513 nan 8.310 nan 0.000 0.440 22 D N 1.132 121.572 120.400 0.065 0.000 2.104 22 D HA -0.038 4.597 4.640 -0.008 0.000 0.194 22 D C 2.270 178.594 176.300 0.041 0.000 0.994 22 D CA 1.454 55.481 54.000 0.045 0.000 0.830 22 D CB -0.826 39.987 40.800 0.022 0.000 0.959 22 D HN 0.504 nan 8.370 nan 0.000 0.452 23 A N 0.608 123.450 122.820 0.037 0.000 1.902 23 A HA -0.133 4.183 4.320 -0.008 0.000 0.217 23 A C 2.399 180.008 177.584 0.042 0.000 1.181 23 A CA 0.929 52.983 52.037 0.028 0.000 0.623 23 A CB -0.754 18.255 19.000 0.015 0.000 0.818 23 A HN 0.203 nan 8.150 nan 0.000 0.443 24 I N -0.254 120.362 120.570 0.077 0.000 2.208 24 I HA -0.231 3.934 4.170 -0.008 0.000 0.245 24 I C 2.678 178.837 176.117 0.071 0.000 1.097 24 I CA 1.243 62.596 61.300 0.089 0.000 1.363 24 I CB -0.581 37.509 38.000 0.151 0.000 1.051 24 I HN 0.398 nan 8.210 nan 0.000 0.413 25 G N 0.487 109.333 108.800 0.076 0.000 2.402 25 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.216 25 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.216 25 G C 1.381 176.307 174.900 0.043 0.000 1.162 25 G CA 1.116 46.251 45.100 0.059 0.000 0.777 25 G HN 0.374 nan 8.290 nan 0.000 0.539 26 N N 0.683 119.402 118.700 0.031 0.000 2.104 26 N HA -0.135 4.600 4.740 -0.008 0.000 0.190 26 N C 1.811 177.335 175.510 0.023 0.000 1.024 26 N CA 1.725 54.788 53.050 0.021 0.000 0.853 26 N CB -0.273 38.219 38.487 0.009 0.000 1.008 26 N HN 0.153 nan 8.380 nan 0.000 0.424 27 D N -0.544 119.869 120.400 0.022 0.000 2.144 27 D HA -0.009 4.626 4.640 -0.008 0.000 0.200 27 D C 1.727 178.043 176.300 0.026 0.000 0.978 27 D CA 1.080 55.091 54.000 0.018 0.000 0.833 27 D CB -0.268 40.536 40.800 0.008 0.000 0.961 27 D HN 0.399 nan 8.370 nan 0.000 0.470 28 A N 0.655 123.494 122.820 0.031 0.000 1.877 28 A HA -0.098 4.217 4.320 -0.008 0.000 0.216 28 A C 2.549 180.166 177.584 0.054 0.000 1.186 28 A CA 0.861 52.921 52.037 0.038 0.000 0.620 28 A CB -0.766 18.256 19.000 0.037 0.000 0.822 28 A HN 0.311 nan 8.150 nan 0.000 0.443 29 L N -0.578 120.674 121.223 0.048 0.000 2.093 29 L HA -0.143 4.193 4.340 -0.008 0.000 0.208 29 L C 2.868 179.749 176.870 0.020 0.000 1.085 29 L CA 1.326 56.183 54.840 0.028 0.000 0.755 29 L CB -0.439 41.627 42.059 0.011 0.000 0.904 29 L HN 0.343 nan 8.230 nan 0.000 0.435 30 S N -0.246 115.472 115.700 0.030 0.000 2.359 30 S HA -0.202 4.263 4.470 -0.008 0.000 0.224 30 S C 2.041 176.677 174.600 0.059 0.000 1.035 30 S CA 1.355 59.576 58.200 0.036 0.000 1.018 30 S CB -0.196 63.021 63.200 0.029 0.000 0.876 30 S HN 0.363 nan 8.310 nan 0.000 0.448 31 R N 0.448 120.991 120.500 0.071 0.000 2.081 31 R HA 0.000 4.336 4.340 -0.008 0.000 0.235 31 R C 2.512 178.923 176.300 0.186 0.000 1.131 31 R CA 1.475 57.637 56.100 0.104 0.000 0.960 31 R CB -0.342 30.018 30.300 0.100 0.000 0.856 31 R HN 0.423 nan 8.270 nan 0.000 0.436 32 M N 0.600 120.314 119.600 0.191 0.000 2.086 32 M HA -0.169 4.306 4.480 -0.008 0.000 0.261 32 M C 1.951 178.423 176.300 0.287 0.000 1.067 32 M CA 1.783 57.255 55.300 0.287 0.000 1.116 32 M CB -0.003 32.700 32.600 0.172 0.000 1.348 32 M HN 0.099 nan 8.290 nan 0.000 0.407 33 I N -0.590 120.085 120.570 0.176 0.000 2.394 33 I HA -0.239 3.926 4.170 -0.008 0.000 0.251 33 I C 2.087 178.285 176.117 0.135 0.000 1.136 33 I CA 0.755 62.153 61.300 0.164 0.000 1.425 33 I CB -0.232 37.824 38.000 0.095 0.000 1.079 33 I HN 0.171 nan 8.210 nan 0.000 0.425 34 V N -0.080 119.897 119.914 0.105 0.000 2.346 34 V HA -0.142 3.973 4.120 -0.008 0.000 0.244 34 V C 2.232 178.341 176.094 0.024 0.000 1.037 34 V CA 1.208 63.543 62.300 0.058 0.000 1.029 34 V CB 0.069 31.917 31.823 0.041 0.000 0.663 34 V HN 0.195 nan 8.190 nan 0.000 0.454 35 V N -1.582 118.342 119.914 0.017 0.000 2.788 35 V HA -0.052 4.063 4.120 -0.008 0.000 0.251 35 V C 0.689 176.539 176.094 -0.408 0.000 1.068 35 V CA 1.106 63.287 62.300 -0.199 0.000 1.090 35 V CB -0.518 31.169 31.823 -0.225 0.000 0.710 35 V HN 0.608 nan 8.190 nan 0.000 0.467 36 Y N 0.475 120.817 120.300 0.071 0.000 2.747 36 Y HA 0.372 4.914 4.550 -0.014 0.000 0.362 36 Y C -1.656 174.289 175.900 0.075 0.000 1.026 36 Y CA -2.450 55.693 58.100 0.072 0.000 1.135 36 Y CB 0.598 39.109 38.460 0.085 0.000 1.175 36 Y HN 0.135 nan 8.280 nan 0.000 0.643 37 P HA -0.249 nan 4.420 nan 0.000 0.223 37 P C 1.189 178.550 177.300 0.102 0.000 1.144 37 P CA 1.316 64.479 63.100 0.106 0.000 0.783 37 P CB 0.337 32.067 31.700 0.050 0.000 0.771 38 Q N 0.905 120.773 119.800 0.114 0.000 2.297 38 Q HA -0.134 4.201 4.340 -0.008 0.000 0.208 38 Q C 1.569 177.630 176.000 0.102 0.000 0.981 38 Q CA 2.267 58.117 55.803 0.077 0.000 0.876 38 Q CB -1.402 27.390 28.738 0.090 0.000 0.921 38 Q HN 0.280 nan 8.270 nan 0.000 0.446 39 T N -2.076 112.600 114.554 0.203 0.000 3.055 39 T HA 0.026 4.371 4.350 -0.008 0.000 0.265 39 T C 1.685 176.561 174.700 0.292 0.000 1.111 39 T CA 0.762 63.053 62.100 0.319 0.000 1.118 39 T CB 0.029 69.110 68.868 0.354 0.000 0.909 39 T HN 0.332 nan 8.240 nan 0.000 0.501 40 K N 0.440 120.955 120.400 0.191 0.000 2.147 40 K HA -0.046 4.270 4.320 -0.008 0.000 0.205 40 K C 2.087 178.700 176.600 0.022 0.000 1.049 40 K CA 1.080 57.477 56.287 0.182 0.000 0.936 40 K CB -0.406 32.156 32.500 0.104 0.000 0.722 40 K HN 0.324 nan 8.250 nan 0.000 0.446 41 I N 0.898 121.386 120.570 -0.136 0.000 2.248 41 I HA -0.295 3.871 4.170 -0.008 0.000 0.248 41 I C 1.274 177.161 176.117 -0.383 0.000 1.107 41 I CA 1.555 62.687 61.300 -0.281 0.000 1.373 41 I CB -0.198 37.577 38.000 -0.376 0.000 1.055 41 I HN 0.205 nan 8.210 nan 0.000 0.418 42 Y N -0.793 119.278 120.300 -0.381 0.000 2.421 42 Y HA -0.117 4.427 4.550 -0.011 0.000 0.292 42 Y C 1.646 177.022 175.900 -0.874 0.000 1.136 42 Y CA 1.262 58.968 58.100 -0.657 0.000 1.255 42 Y CB -0.567 37.341 38.460 -0.920 0.000 0.991 42 Y HN 0.167 nan 8.280 nan 0.000 0.552 43 F N -1.847 117.910 119.950 -0.321 0.000 2.678 43 F HA 0.111 4.631 4.527 -0.011 0.000 0.305 43 F C 2.024 177.304 175.800 -0.866 0.000 1.090 43 F CA 0.155 57.549 58.000 -1.010 0.000 1.272 43 F CB -0.168 38.115 39.000 -1.194 0.000 1.060 43 F HN -0.083 nan 8.300 nan 0.000 0.576 44 S N -0.458 115.095 115.700 -0.246 0.000 2.507 44 S HA -0.205 4.260 4.470 -0.008 0.000 0.235 44 S C 1.812 176.375 174.600 -0.062 0.000 0.988 44 S CA 1.104 59.234 58.200 -0.117 0.000 0.944 44 S CB -0.941 62.220 63.200 -0.065 0.000 0.762 44 S HN 0.593 nan 8.310 nan 0.000 0.526 45 H N -1.248 117.746 119.070 -0.126 0.000 2.529 45 H HA 0.089 4.639 4.556 -0.009 0.000 0.277 45 H C 0.024 175.444 175.328 0.155 0.000 0.999 45 H CA -0.143 55.901 56.048 -0.007 0.000 1.256 45 H CB -0.796 28.956 29.762 -0.016 0.000 1.402 45 H HN 0.425 nan 8.280 nan 0.000 0.566 46 W N 2.650 123.721 121.300 -0.383 0.000 2.150 46 W HA 0.195 4.851 4.660 -0.006 0.000 0.341 46 W C -1.465 175.009 176.519 -0.075 0.000 1.276 46 W CA -2.499 54.718 57.345 -0.214 0.000 1.238 46 W CB 0.001 29.340 29.460 -0.201 0.000 1.128 46 W HN 0.110 nan 8.180 nan 0.000 0.581 47 P HA -0.106 nan 4.420 nan 0.000 0.226 47 P C -0.091 177.270 177.300 0.102 0.000 1.153 47 P CA 1.492 64.657 63.100 0.110 0.000 0.777 47 P CB 0.435 32.174 31.700 0.065 0.000 0.794 48 D N -0.534 119.950 120.400 0.140 0.000 2.736 48 D HA 0.169 4.804 4.640 -0.008 0.000 0.243 48 D C 0.128 176.541 176.300 0.187 0.000 1.304 48 D CA -0.628 53.440 54.000 0.114 0.000 0.934 48 D CB 1.534 42.368 40.800 0.058 0.000 1.382 48 D HN -0.177 nan 8.370 nan 0.000 0.571 49 V N 1.498 121.507 119.914 0.158 0.000 3.176 49 V HA 0.366 4.481 4.120 -0.008 0.000 0.332 49 V C 0.693 176.850 176.094 0.104 0.000 1.414 49 V CA 0.315 62.718 62.300 0.171 0.000 1.133 49 V CB -0.296 31.603 31.823 0.127 0.000 1.088 49 V HN 0.570 nan 8.190 nan 0.000 0.473 50 T N -1.058 113.544 114.554 0.079 0.000 2.874 50 T HA 0.602 4.947 4.350 -0.008 0.000 0.281 50 T C -2.692 172.036 174.700 0.046 0.000 0.994 50 T CA -1.855 60.278 62.100 0.053 0.000 1.015 50 T CB 1.052 69.943 68.868 0.040 0.000 1.028 50 T HN 0.238 nan 8.240 nan 0.000 0.523 51 P HA 0.272 nan 4.420 nan 0.000 0.262 51 P C 1.052 178.364 177.300 0.020 0.000 1.182 51 P CA 1.245 64.361 63.100 0.027 0.000 0.761 51 P CB 0.097 31.809 31.700 0.021 0.000 0.795 52 G N 1.757 110.566 108.800 0.016 0.000 2.175 52 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.244 52 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.244 52 G C 0.505 175.407 174.900 0.003 0.000 0.982 52 G CA 0.139 45.243 45.100 0.006 0.000 0.641 52 G HN 0.783 nan 8.290 nan 0.000 0.527 53 S N 1.489 117.197 115.700 0.013 0.000 2.552 53 S HA 0.376 4.841 4.470 -0.008 0.000 0.289 53 S C 0.160 174.737 174.600 -0.038 0.000 1.304 53 S CA 0.063 58.265 58.200 0.002 0.000 1.063 53 S CB 1.141 64.366 63.200 0.041 0.000 0.848 53 S HN 0.214 nan 8.310 nan 0.000 0.499 54 P HA -0.020 nan 4.420 nan 0.000 0.225 54 P C 0.450 177.648 177.300 -0.170 0.000 1.156 54 P CA 1.013 64.059 63.100 -0.089 0.000 0.787 54 P CB -0.141 31.517 31.700 -0.070 0.000 0.802 55 N N 0.082 118.636 118.700 -0.244 0.000 2.171 55 N HA -0.021 4.714 4.740 -0.008 0.000 0.184 55 N C 1.930 177.051 175.510 -0.648 0.000 1.021 55 N CA 0.785 53.492 53.050 -0.571 0.000 0.854 55 N CB -0.601 37.443 38.487 -0.739 0.000 0.994 55 N HN 0.101 nan 8.380 nan 0.000 0.426 56 I N 1.071 121.487 120.570 -0.257 0.000 2.226 56 I HA -0.269 3.896 4.170 -0.008 0.000 0.245 56 I C 2.403 178.481 176.117 -0.066 0.000 1.100 56 I CA 1.077 62.344 61.300 -0.055 0.000 1.374 56 I CB -0.178 37.858 38.000 0.059 0.000 1.057 56 I HN 0.175 nan 8.210 nan 0.000 0.413 57 K N 1.410 121.761 120.400 -0.081 0.000 2.057 57 K HA -0.186 4.129 4.320 -0.008 0.000 0.207 57 K C 2.205 178.767 176.600 -0.065 0.000 1.049 57 K CA 1.522 57.778 56.287 -0.053 0.000 0.931 57 K CB -0.107 32.364 32.500 -0.049 0.000 0.714 57 K HN 0.275 nan 8.250 nan 0.000 0.440 58 A N 0.264 123.014 122.820 -0.116 0.000 1.902 58 A HA -0.207 4.108 4.320 -0.008 0.000 0.217 58 A C 1.941 179.489 177.584 -0.060 0.000 1.181 58 A CA 1.882 53.858 52.037 -0.102 0.000 0.623 58 A CB -0.870 18.041 19.000 -0.149 0.000 0.818 58 A HN 0.557 nan 8.150 nan 0.000 0.443 59 H N -0.476 118.481 119.070 -0.190 0.000 2.428 59 H HA 0.046 4.596 4.556 -0.009 0.000 0.296 59 H C 2.145 177.500 175.328 0.046 0.000 1.062 59 H CA 1.369 57.400 56.048 -0.030 0.000 1.350 59 H CB -0.400 29.394 29.762 0.053 0.000 1.403 59 H HN 0.371 nan 8.280 nan 0.000 0.533 60 G N 0.373 109.185 108.800 0.020 0.000 2.432 60 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.219 60 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.219 60 G C 1.532 176.420 174.900 -0.020 0.000 1.135 60 G CA 0.666 45.769 45.100 0.005 0.000 0.767 60 G HN 0.383 nan 8.290 nan 0.000 0.550 61 K N 0.421 120.804 120.400 -0.029 0.000 2.057 61 K HA -0.034 4.282 4.320 -0.008 0.000 0.207 61 K C 2.498 179.080 176.600 -0.031 0.000 1.049 61 K CA 1.095 57.375 56.287 -0.010 0.000 0.931 61 K CB -0.132 32.362 32.500 -0.009 0.000 0.714 61 K HN 0.221 nan 8.250 nan 0.000 0.440 62 K N 0.711 121.046 120.400 -0.107 0.000 2.057 62 K HA -0.085 4.230 4.320 -0.008 0.000 0.206 62 K C 2.146 178.678 176.600 -0.114 0.000 1.050 62 K CA 1.071 57.282 56.287 -0.127 0.000 0.935 62 K CB -0.142 32.221 32.500 -0.228 0.000 0.715 62 K HN -0.078 nan 8.250 nan 0.000 0.439 63 V N 1.441 121.260 119.914 -0.158 0.000 2.287 63 V HA -0.261 3.854 4.120 -0.008 0.000 0.248 63 V C 2.256 178.345 176.094 -0.009 0.000 1.053 63 V CA 1.558 63.829 62.300 -0.049 0.000 1.027 63 V CB -0.310 31.518 31.823 0.007 0.000 0.646 63 V HN 0.361 nan 8.190 nan 0.000 0.447 64 M N 0.243 119.855 119.600 0.019 0.000 2.419 64 M HA 0.055 4.530 4.480 -0.008 0.000 0.264 64 M C 2.219 178.554 176.300 0.058 0.000 1.082 64 M CA 1.423 56.761 55.300 0.064 0.000 1.119 64 M CB -1.696 31.006 32.600 0.169 0.000 1.398 64 M HN 0.424 nan 8.290 nan 0.000 0.453 65 G N -0.067 108.763 108.800 0.049 0.000 2.408 65 G HA2 -0.096 3.860 3.960 -0.008 0.000 0.217 65 G HA3 -0.096 3.860 3.960 -0.008 0.000 0.217 65 G C 1.574 176.475 174.900 0.001 0.000 1.150 65 G CA 0.923 46.051 45.100 0.047 0.000 0.776 65 G HN 0.532 nan 8.290 nan 0.000 0.542 66 G N 1.020 109.811 108.800 -0.016 0.000 2.408 66 G HA2 -0.127 3.829 3.960 -0.008 0.000 0.217 66 G HA3 -0.127 3.829 3.960 -0.008 0.000 0.217 66 G C 1.635 176.483 174.900 -0.087 0.000 1.150 66 G CA 0.719 45.799 45.100 -0.033 0.000 0.776 66 G HN 0.298 nan 8.290 nan 0.000 0.542 67 I N 1.886 122.381 120.570 -0.126 0.000 2.252 67 I HA -0.099 4.066 4.170 -0.008 0.000 0.245 67 I C 3.233 179.135 176.117 -0.358 0.000 1.102 67 I CA 1.132 62.305 61.300 -0.212 0.000 1.385 67 I CB -1.270 36.574 38.000 -0.261 0.000 1.064 67 I HN 0.256 nan 8.210 nan 0.000 0.414 68 A N 0.730 123.320 122.820 -0.382 0.000 1.933 68 A HA -0.218 4.098 4.320 -0.008 0.000 0.218 68 A C 2.325 179.821 177.584 -0.147 0.000 1.175 68 A CA 1.511 53.340 52.037 -0.347 0.000 0.628 68 A CB -0.894 18.154 19.000 0.080 0.000 0.814 68 A HN 0.390 nan 8.150 nan 0.000 0.444 69 L N -0.211 120.968 121.223 -0.073 0.000 2.046 69 L HA -0.062 4.273 4.340 -0.008 0.000 0.208 69 L C 2.629 179.481 176.870 -0.030 0.000 1.077 69 L CA 2.258 57.079 54.840 -0.032 0.000 0.747 69 L CB -0.775 41.273 42.059 -0.019 0.000 0.896 69 L HN 0.326 nan 8.230 nan 0.000 0.432 70 A N -1.112 121.687 122.820 -0.034 0.000 1.933 70 A HA -0.140 4.175 4.320 -0.008 0.000 0.218 70 A C 2.250 179.944 177.584 0.184 0.000 1.175 70 A CA 1.925 53.985 52.037 0.037 0.000 0.628 70 A CB -1.097 17.875 19.000 -0.046 0.000 0.814 70 A HN 0.330 nan 8.150 nan 0.000 0.444 71 V N -0.362 119.580 119.914 0.046 0.000 2.343 71 V HA -0.220 3.895 4.120 -0.008 0.000 0.247 71 V C 2.753 178.824 176.094 -0.038 0.000 1.051 71 V CA 2.319 64.545 62.300 -0.124 0.000 1.036 71 V CB -0.840 30.742 31.823 -0.402 0.000 0.654 71 V HN 0.548 nan 8.190 nan 0.000 0.451 72 S N -0.605 115.081 115.700 -0.023 0.000 2.399 72 S HA -0.118 4.348 4.470 -0.008 0.000 0.231 72 S C 1.619 176.228 174.600 0.016 0.000 1.022 72 S CA 1.082 59.286 58.200 0.006 0.000 0.983 72 S CB -0.166 63.042 63.200 0.013 0.000 0.803 72 S HN 0.449 nan 8.310 nan 0.000 0.480 73 K N 1.158 121.572 120.400 0.023 0.000 2.500 73 K HA 0.330 4.645 4.320 -0.008 0.000 0.206 73 K C 1.144 177.770 176.600 0.043 0.000 1.034 73 K CA -0.121 56.180 56.287 0.022 0.000 1.179 73 K CB -0.371 32.132 32.500 0.006 0.000 0.884 73 K HN 0.376 nan 8.250 nan 0.000 0.493 74 I N 1.208 121.821 120.570 0.073 0.000 2.530 74 I HA -0.254 3.911 4.170 -0.008 0.000 0.257 74 I C 0.757 176.916 176.117 0.070 0.000 1.179 74 I CA 1.368 62.740 61.300 0.120 0.000 1.440 74 I CB 0.292 38.359 38.000 0.112 0.000 1.087 74 I HN 0.099 nan 8.210 nan 0.000 0.440 75 D N 0.372 120.795 120.400 0.038 0.000 2.317 75 D HA -0.078 4.557 4.640 -0.008 0.000 0.211 75 D C 0.217 176.526 176.300 0.016 0.000 0.966 75 D CA 0.903 54.917 54.000 0.025 0.000 0.876 75 D CB 0.057 40.867 40.800 0.016 0.000 0.927 75 D HN 0.343 nan 8.370 nan 0.000 0.519 76 D N -0.089 120.318 120.400 0.012 0.000 2.584 76 D HA 0.076 4.711 4.640 -0.008 0.000 0.238 76 D C 0.890 177.182 176.300 -0.012 0.000 1.302 76 D CA -0.229 53.770 54.000 -0.001 0.000 0.884 76 D CB 0.043 40.842 40.800 -0.002 0.000 1.456 76 D HN -0.116 nan 8.370 nan 0.000 0.528 77 L N 1.679 122.888 121.223 -0.025 0.000 2.156 77 L HA -0.004 4.331 4.340 -0.008 0.000 0.208 77 L C 2.474 179.307 176.870 -0.062 0.000 1.095 77 L CA 0.745 55.551 54.840 -0.055 0.000 0.770 77 L CB -0.081 41.916 42.059 -0.103 0.000 0.914 77 L HN 0.267 nan 8.230 nan 0.000 0.439 78 K N 0.117 120.488 120.400 -0.049 0.000 2.009 78 K HA -0.190 4.125 4.320 -0.008 0.000 0.210 78 K C 1.966 178.547 176.600 -0.032 0.000 1.049 78 K CA 2.124 58.385 56.287 -0.042 0.000 0.929 78 K CB -0.120 32.363 32.500 -0.029 0.000 0.714 78 K HN 0.157 nan 8.250 nan 0.000 0.440 79 T N -0.168 114.372 114.554 -0.023 0.000 2.777 79 T HA -0.051 4.294 4.350 -0.008 0.000 0.266 79 T C 1.802 176.491 174.700 -0.018 0.000 1.040 79 T CA 1.226 63.316 62.100 -0.017 0.000 1.141 79 T CB -0.457 68.404 68.868 -0.011 0.000 0.868 79 T HN 0.544 nan 8.240 nan 0.000 0.444 80 G N 1.154 109.941 108.800 -0.021 0.000 2.432 80 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.219 80 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.219 80 G C 1.173 176.057 174.900 -0.027 0.000 1.135 80 G CA 0.376 45.465 45.100 -0.019 0.000 0.767 80 G HN 0.478 nan 8.290 nan 0.000 0.550 81 L N -0.097 121.100 121.223 -0.044 0.000 2.769 81 L HA 0.318 4.653 4.340 -0.008 0.000 0.240 81 L C 2.181 179.032 176.870 -0.032 0.000 1.163 81 L CA -0.342 54.467 54.840 -0.053 0.000 0.962 81 L CB 0.199 42.193 42.059 -0.108 0.000 1.258 81 L HN 0.143 nan 8.230 nan 0.000 0.513 82 M N 0.751 120.339 119.600 -0.020 0.000 2.082 82 M HA -0.223 4.252 4.480 -0.008 0.000 0.258 82 M C 1.999 178.303 176.300 0.007 0.000 1.069 82 M CA 2.018 57.312 55.300 -0.009 0.000 1.102 82 M CB -0.202 32.392 32.600 -0.011 0.000 1.336 82 M HN 0.190 nan 8.290 nan 0.000 0.404 83 E N -0.552 119.656 120.200 0.013 0.000 2.106 83 E HA -0.170 4.175 4.350 -0.008 0.000 0.192 83 E C 2.091 178.727 176.600 0.061 0.000 0.984 83 E CA 1.425 57.842 56.400 0.028 0.000 0.806 83 E CB -0.337 29.379 29.700 0.027 0.000 0.750 83 E HN 0.523 nan 8.360 nan 0.000 0.458 84 L N 0.631 121.897 121.223 0.071 0.000 2.141 84 L HA -0.133 4.202 4.340 -0.008 0.000 0.209 84 L C 2.685 179.685 176.870 0.216 0.000 1.094 84 L CA 0.606 55.540 54.840 0.157 0.000 0.763 84 L CB -0.285 41.849 42.059 0.125 0.000 0.908 84 L HN 0.113 nan 8.230 nan 0.000 0.437 85 S N -0.017 115.741 115.700 0.097 0.000 2.355 85 S HA -0.236 4.229 4.470 -0.008 0.000 0.222 85 S C 1.915 176.576 174.600 0.101 0.000 1.031 85 S CA 1.656 59.921 58.200 0.109 0.000 0.993 85 S CB -0.026 63.202 63.200 0.047 0.000 0.859 85 S HN 0.410 nan 8.310 nan 0.000 0.453 86 E N 1.163 121.396 120.200 0.055 0.000 2.085 86 E HA -0.189 4.156 4.350 -0.008 0.000 0.194 86 E C 2.132 178.775 176.600 0.071 0.000 0.994 86 E CA 1.762 58.180 56.400 0.030 0.000 0.801 86 E CB -0.486 29.219 29.700 0.009 0.000 0.743 86 E HN 0.700 nan 8.360 nan 0.000 0.453 87 Q N -1.136 118.716 119.800 0.087 0.000 2.050 87 Q HA -0.210 4.126 4.340 -0.008 0.000 0.202 87 Q C 1.806 177.799 176.000 -0.013 0.000 0.980 87 Q CA 1.952 57.776 55.803 0.036 0.000 0.840 87 Q CB -0.161 28.576 28.738 -0.000 0.000 0.898 87 Q HN 0.500 nan 8.270 nan 0.000 0.424 88 H N -0.990 118.135 119.070 0.092 0.000 2.428 88 H HA 0.070 4.622 4.556 -0.006 0.000 0.296 88 H C 1.694 177.037 175.328 0.025 0.000 1.062 88 H CA 1.289 57.424 56.048 0.144 0.000 1.350 88 H CB 0.046 30.039 29.762 0.386 0.000 1.403 88 H HN 0.411 nan 8.280 nan 0.000 0.533 89 A N -0.430 122.321 122.820 -0.115 0.000 1.898 89 A HA -0.121 4.194 4.320 -0.008 0.000 0.214 89 A C 1.971 179.426 177.584 -0.216 0.000 1.183 89 A CA 1.281 52.938 52.037 -0.633 0.000 0.622 89 A CB -0.516 17.881 19.000 -1.004 0.000 0.824 89 A HN 0.531 nan 8.150 nan 0.000 0.444 90 Y N -0.679 119.504 120.300 -0.195 0.000 2.422 90 Y HA 0.193 4.738 4.550 -0.009 0.000 0.291 90 Y C 2.297 178.146 175.900 -0.085 0.000 1.144 90 Y CA 1.401 59.427 58.100 -0.124 0.000 1.208 90 Y CB 0.122 38.520 38.460 -0.103 0.000 1.195 90 Y HN 0.183 nan 8.280 nan 0.000 0.535 91 K N 0.078 120.426 120.400 -0.087 0.000 2.076 91 K HA -0.003 4.312 4.320 -0.008 0.000 0.204 91 K C 1.551 178.045 176.600 -0.177 0.000 1.051 91 K CA 1.463 57.653 56.287 -0.162 0.000 0.949 91 K CB -0.046 32.431 32.500 -0.039 0.000 0.726 91 K HN 0.383 nan 8.250 nan 0.000 0.443 92 L N -0.036 121.108 121.223 -0.133 0.000 2.408 92 L HA 0.186 4.521 4.340 -0.008 0.000 0.215 92 L C 0.379 177.212 176.870 -0.061 0.000 1.081 92 L CA -0.018 54.750 54.840 -0.120 0.000 0.840 92 L CB 0.050 42.020 42.059 -0.149 0.000 1.002 92 L HN 0.129 nan 8.230 nan 0.000 0.468 93 R N 0.139 120.609 120.500 -0.049 0.000 3.416 93 R HA -0.134 4.201 4.340 -0.008 0.000 0.263 93 R C -0.462 175.899 176.300 0.102 0.000 1.053 93 R CA -0.102 56.006 56.100 0.014 0.000 0.705 93 R CB -2.248 28.038 30.300 -0.023 0.000 1.124 93 R HN 0.080 nan 8.270 nan 0.000 0.444 94 V N 1.505 121.439 119.914 0.033 0.000 2.521 94 V HA -0.013 4.103 4.120 -0.008 0.000 0.286 94 V C 1.175 177.193 176.094 -0.126 0.000 1.034 94 V CA -0.053 62.081 62.300 -0.276 0.000 1.045 94 V CB 1.170 32.783 31.823 -0.351 0.000 0.974 94 V HN 0.180 nan 8.190 nan 0.000 0.480 95 D N 8.326 128.648 120.400 -0.131 0.000 2.493 95 D HA 0.022 4.658 4.640 -0.008 0.000 0.240 95 D C -1.312 174.715 176.300 -0.455 0.000 1.142 95 D CA -1.119 52.806 54.000 -0.126 0.000 0.872 95 D CB 1.818 42.609 40.800 -0.016 0.000 1.173 95 D HN 0.319 nan 8.370 nan 0.000 0.467 96 P HA -0.115 nan 4.420 nan 0.000 0.230 96 P C 1.175 178.119 177.300 -0.593 0.000 1.158 96 P CA 0.525 63.079 63.100 -0.910 0.000 0.769 96 P CB 0.042 31.172 31.700 -0.950 0.000 0.807 97 S N -0.444 115.036 115.700 -0.367 0.000 2.507 97 S HA -0.111 4.354 4.470 -0.008 0.000 0.235 97 S C 1.553 176.000 174.600 -0.256 0.000 0.988 97 S CA 0.974 59.037 58.200 -0.227 0.000 0.944 97 S CB -1.413 61.705 63.200 -0.136 0.000 0.762 97 S HN 0.182 nan 8.310 nan 0.000 0.526 98 N N 0.334 118.787 118.700 -0.410 0.000 2.446 98 N HA 0.224 4.959 4.740 -0.008 0.000 0.179 98 N C 0.749 176.088 175.510 -0.285 0.000 1.054 98 N CA 0.634 53.481 53.050 -0.339 0.000 0.905 98 N CB -0.279 37.991 38.487 -0.362 0.000 0.973 98 N HN 0.309 nan 8.380 nan 0.000 0.448 99 F N 1.991 121.844 119.950 -0.161 0.000 2.126 99 F HA -0.166 4.353 4.527 -0.013 0.000 0.299 99 F C 2.216 177.941 175.800 -0.125 0.000 1.096 99 F CA 0.944 58.851 58.000 -0.155 0.000 1.255 99 F CB -0.609 38.281 39.000 -0.184 0.000 0.997 99 F HN 0.131 nan 8.300 nan 0.000 0.479 100 K N 0.579 121.005 120.400 0.043 0.000 2.211 100 K HA -0.119 4.196 4.320 -0.008 0.000 0.203 100 K C 1.928 178.508 176.600 -0.033 0.000 1.050 100 K CA 1.683 57.975 56.287 0.009 0.000 0.945 100 K CB -0.685 31.808 32.500 -0.011 0.000 0.732 100 K HN 0.279 nan 8.250 nan 0.000 0.451 101 I N 1.054 121.544 120.570 -0.132 0.000 2.202 101 I HA -0.240 3.925 4.170 -0.008 0.000 0.242 101 I C 2.396 178.407 176.117 -0.177 0.000 1.091 101 I CA 0.692 61.803 61.300 -0.315 0.000 1.368 101 I CB -0.249 37.428 38.000 -0.538 0.000 1.058 101 I HN 0.139 nan 8.210 nan 0.000 0.410 102 L N 1.073 122.256 121.223 -0.067 0.000 2.093 102 L HA -0.177 4.158 4.340 -0.008 0.000 0.208 102 L C 1.929 178.815 176.870 0.027 0.000 1.085 102 L CA 1.912 56.758 54.840 0.010 0.000 0.755 102 L CB -1.000 41.104 42.059 0.075 0.000 0.904 102 L HN 0.219 nan 8.230 nan 0.000 0.435 103 N N -1.714 117.008 118.700 0.036 0.000 2.104 103 N HA -0.283 4.452 4.740 -0.008 0.000 0.190 103 N C 1.840 177.398 175.510 0.079 0.000 1.024 103 N CA 1.215 54.293 53.050 0.046 0.000 0.853 103 N CB -0.247 38.267 38.487 0.046 0.000 1.008 103 N HN 0.492 nan 8.380 nan 0.000 0.424 104 H N 0.520 119.592 119.070 0.005 0.000 2.353 104 H HA -0.007 4.553 4.556 0.007 0.000 0.300 104 H C 1.922 177.276 175.328 0.044 0.000 1.090 104 H CA 1.471 57.542 56.048 0.039 0.000 1.327 104 H CB -0.392 29.398 29.762 0.046 0.000 1.383 104 H HN 0.222 nan 8.280 nan 0.000 0.508 105 C N -0.075 119.206 119.300 -0.031 0.000 2.425 105 C HA -0.058 4.397 4.460 -0.008 0.000 0.277 105 C C 2.910 177.849 174.990 -0.085 0.000 1.280 105 C CA 0.900 59.883 59.018 -0.057 0.000 1.744 105 C CB -1.032 26.741 27.740 0.056 0.000 1.989 105 C HN 0.596 nan 8.230 nan 0.000 0.491 106 I N 0.661 121.200 120.570 -0.052 0.000 2.179 106 I HA -0.223 3.943 4.170 -0.008 0.000 0.242 106 I C 2.404 178.432 176.117 -0.149 0.000 1.088 106 I CA 1.552 62.818 61.300 -0.056 0.000 1.357 106 I CB -0.394 37.597 38.000 -0.015 0.000 1.051 106 I HN 0.332 nan 8.210 nan 0.000 0.409 107 L N -0.218 120.902 121.223 -0.172 0.000 2.046 107 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 107 L C 2.603 179.272 176.870 -0.336 0.000 1.077 107 L CA 1.047 55.707 54.840 -0.301 0.000 0.747 107 L CB -0.701 41.275 42.059 -0.137 0.000 0.896 107 L HN 0.105 nan 8.230 nan 0.000 0.432 108 V N -0.617 119.128 119.914 -0.282 0.000 2.343 108 V HA -0.243 3.872 4.120 -0.008 0.000 0.247 108 V C 2.440 178.446 176.094 -0.146 0.000 1.051 108 V CA 1.495 63.672 62.300 -0.204 0.000 1.036 108 V CB -0.205 31.484 31.823 -0.223 0.000 0.654 108 V HN 0.189 nan 8.190 nan 0.000 0.451 109 V N -0.170 119.665 119.914 -0.131 0.000 2.295 109 V HA -0.251 3.864 4.120 -0.008 0.000 0.246 109 V C 2.188 178.226 176.094 -0.092 0.000 1.049 109 V CA 2.227 64.478 62.300 -0.081 0.000 1.024 109 V CB -0.470 31.330 31.823 -0.038 0.000 0.648 109 V HN 0.438 nan 8.190 nan 0.000 0.447 110 I N -0.138 120.328 120.570 -0.173 0.000 2.264 110 I HA -0.264 3.901 4.170 -0.008 0.000 0.248 110 I C 2.707 178.714 176.117 -0.183 0.000 1.111 110 I CA 1.798 62.992 61.300 -0.178 0.000 1.382 110 I CB -0.436 37.276 38.000 -0.479 0.000 1.060 110 I HN 0.298 nan 8.210 nan 0.000 0.418 111 S N 0.252 115.789 115.700 -0.271 0.000 2.368 111 S HA -0.212 4.254 4.470 -0.008 0.000 0.225 111 S C 2.220 176.836 174.600 0.026 0.000 1.030 111 S CA 2.231 60.438 58.200 0.012 0.000 0.999 111 S CB -0.463 62.796 63.200 0.098 0.000 0.844 111 S HN 0.661 nan 8.310 nan 0.000 0.459 112 T N -0.537 113.999 114.554 -0.030 0.000 2.833 112 T HA 0.004 4.350 4.350 -0.008 0.000 0.269 112 T C 1.726 176.368 174.700 -0.096 0.000 1.054 112 T CA 1.318 63.393 62.100 -0.042 0.000 1.135 112 T CB -0.306 68.533 68.868 -0.048 0.000 0.869 112 T HN 0.423 nan 8.240 nan 0.000 0.466 113 M N -0.766 118.746 119.600 -0.147 0.000 2.534 113 M HA 0.357 4.833 4.480 -0.008 0.000 0.263 113 M C 0.026 175.916 176.300 -0.683 0.000 1.152 113 M CA 0.622 55.676 55.300 -0.410 0.000 1.145 113 M CB 0.587 32.928 32.600 -0.432 0.000 1.333 113 M HN 0.164 nan 8.290 nan 0.000 0.477 114 F N 0.237 120.179 119.950 -0.013 0.000 2.577 114 F HA 0.299 4.820 4.527 -0.009 0.000 0.342 114 F C -1.748 174.102 175.800 0.082 0.000 1.479 114 F CA -1.639 56.374 58.000 0.021 0.000 1.110 114 F CB 0.258 39.266 39.000 0.012 0.000 1.306 114 F HN -0.092 nan 8.300 nan 0.000 0.554 115 P HA -0.199 nan 4.420 nan 0.000 0.218 115 P C 1.377 178.777 177.300 0.166 0.000 1.148 115 P CA 1.403 64.601 63.100 0.165 0.000 0.822 115 P CB 0.447 32.199 31.700 0.086 0.000 0.784 116 K N 0.405 120.892 120.400 0.146 0.000 2.062 116 K HA -0.077 4.239 4.320 -0.008 0.000 0.205 116 K C 2.026 178.706 176.600 0.133 0.000 1.051 116 K CA 1.300 57.657 56.287 0.117 0.000 0.941 116 K CB -0.639 31.916 32.500 0.092 0.000 0.719 116 K HN 0.188 nan 8.250 nan 0.000 0.440 117 E N -0.191 120.122 120.200 0.189 0.000 2.216 117 E HA -0.055 4.290 4.350 -0.008 0.000 0.192 117 E C 0.304 177.030 176.600 0.210 0.000 0.988 117 E CA 0.234 56.730 56.400 0.160 0.000 0.834 117 E CB -0.135 29.645 29.700 0.132 0.000 0.772 117 E HN 0.066 nan 8.360 nan 0.000 0.479 118 F N 2.702 122.706 119.950 0.089 0.000 2.640 118 F HA 0.133 4.653 4.527 -0.012 0.000 0.354 118 F C 0.307 176.159 175.800 0.087 0.000 1.213 118 F CA -0.749 57.297 58.000 0.077 0.000 1.314 118 F CB -0.837 38.210 39.000 0.079 0.000 1.679 118 F HN -0.190 nan 8.300 nan 0.000 0.622 119 T N 0.843 115.333 114.554 -0.106 0.000 2.766 119 T HA 0.188 4.534 4.350 -0.008 0.000 0.295 119 T C -1.557 172.997 174.700 -0.244 0.000 1.024 119 T CA -1.327 60.698 62.100 -0.126 0.000 1.018 119 T CB 0.904 69.741 68.868 -0.052 0.000 1.002 119 T HN 0.132 nan 8.240 nan 0.000 0.532 120 P HA -0.045 nan 4.420 nan 0.000 0.216 120 P C 1.248 178.466 177.300 -0.136 0.000 1.150 120 P CA 0.994 64.005 63.100 -0.148 0.000 0.837 120 P CB 0.029 31.670 31.700 -0.098 0.000 0.786 121 E N -0.484 119.659 120.200 -0.094 0.000 2.106 121 E HA -0.081 4.264 4.350 -0.008 0.000 0.192 121 E C 2.119 178.692 176.600 -0.044 0.000 0.984 121 E CA 1.318 57.684 56.400 -0.058 0.000 0.806 121 E CB -1.099 28.579 29.700 -0.036 0.000 0.750 121 E HN 0.131 nan 8.360 nan 0.000 0.458 122 A N 0.235 123.015 122.820 -0.067 0.000 1.930 122 A HA -0.240 4.076 4.320 -0.008 0.000 0.217 122 A C 2.049 179.646 177.584 0.021 0.000 1.175 122 A CA 1.866 53.897 52.037 -0.010 0.000 0.627 122 A CB -0.806 18.212 19.000 0.030 0.000 0.815 122 A HN 0.470 nan 8.150 nan 0.000 0.443 123 H N -1.333 117.519 119.070 -0.363 0.000 2.357 123 H HA -0.074 4.475 4.556 -0.012 0.000 0.301 123 H C 2.092 177.405 175.328 -0.026 0.000 1.082 123 H CA 1.324 57.189 56.048 -0.304 0.000 1.342 123 H CB 0.089 29.462 29.762 -0.649 0.000 1.389 123 H HN 0.229 nan 8.280 nan 0.000 0.511 124 V N -0.070 119.857 119.914 0.021 0.000 2.343 124 V HA -0.227 3.889 4.120 -0.008 0.000 0.247 124 V C 2.223 178.368 176.094 0.085 0.000 1.051 124 V CA 2.302 64.607 62.300 0.007 0.000 1.036 124 V CB -0.342 31.450 31.823 -0.051 0.000 0.654 124 V HN 0.449 nan 8.190 nan 0.000 0.451 125 S N -0.255 115.495 115.700 0.083 0.000 2.383 125 S HA -0.106 4.359 4.470 -0.008 0.000 0.227 125 S C 1.691 176.387 174.600 0.162 0.000 1.026 125 S CA 1.620 59.877 58.200 0.095 0.000 0.981 125 S CB -0.308 62.923 63.200 0.052 0.000 0.818 125 S HN 0.511 nan 8.310 nan 0.000 0.472 126 L N 1.935 123.284 121.223 0.210 0.000 2.093 126 L HA -0.052 4.283 4.340 -0.008 0.000 0.208 126 L C 1.819 178.887 176.870 0.331 0.000 1.085 126 L CA 1.682 56.693 54.840 0.284 0.000 0.755 126 L CB -0.534 41.727 42.059 0.338 0.000 0.904 126 L HN 0.145 nan 8.230 nan 0.000 0.435 127 D N -0.743 119.844 120.400 0.313 0.000 2.117 127 D HA -0.189 4.446 4.640 -0.008 0.000 0.198 127 D C 2.111 178.515 176.300 0.173 0.000 0.982 127 D CA 1.294 55.451 54.000 0.262 0.000 0.828 127 D CB 0.105 41.078 40.800 0.289 0.000 0.967 127 D HN 0.262 nan 8.370 nan 0.000 0.464 128 K N -0.752 119.742 120.400 0.156 0.000 2.097 128 K HA -0.131 4.184 4.320 -0.008 0.000 0.206 128 K C 2.059 178.736 176.600 0.127 0.000 1.049 128 K CA 0.953 57.306 56.287 0.110 0.000 0.933 128 K CB -0.339 32.219 32.500 0.096 0.000 0.717 128 K HN 0.218 nan 8.250 nan 0.000 0.442 129 F N 1.802 121.764 119.950 0.020 0.000 2.102 129 F HA -0.148 4.376 4.527 -0.005 0.000 0.298 129 F C 1.697 177.481 175.800 -0.026 0.000 1.105 129 F CA 1.301 59.295 58.000 -0.010 0.000 1.239 129 F CB -0.190 38.803 39.000 -0.012 0.000 0.991 129 F HN -0.123 nan 8.300 nan 0.000 0.474 130 L N -0.536 120.658 121.223 -0.048 0.000 2.141 130 L HA -0.183 4.152 4.340 -0.008 0.000 0.209 130 L C 2.510 179.273 176.870 -0.179 0.000 1.094 130 L CA 1.140 55.858 54.840 -0.203 0.000 0.763 130 L CB -0.871 41.188 42.059 0.001 0.000 0.908 130 L HN 0.119 nan 8.230 nan 0.000 0.437 131 S N 0.152 115.804 115.700 -0.080 0.000 2.368 131 S HA -0.130 4.335 4.470 -0.008 0.000 0.225 131 S C 2.034 176.556 174.600 -0.130 0.000 1.030 131 S CA 1.318 59.476 58.200 -0.070 0.000 0.999 131 S CB -0.501 62.688 63.200 -0.018 0.000 0.844 131 S HN 0.612 nan 8.310 nan 0.000 0.459 132 G N 1.069 109.771 108.800 -0.162 0.000 2.408 132 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.217 132 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.217 132 G C 1.442 176.171 174.900 -0.284 0.000 1.150 132 G CA 0.810 45.800 45.100 -0.183 0.000 0.776 132 G HN 0.412 nan 8.290 nan 0.000 0.542 133 V N 1.573 121.221 119.914 -0.444 0.000 2.295 133 V HA -0.152 3.963 4.120 -0.008 0.000 0.246 133 V C 3.334 179.186 176.094 -0.403 0.000 1.049 133 V CA 2.078 64.090 62.300 -0.480 0.000 1.024 133 V CB -0.856 30.594 31.823 -0.621 0.000 0.648 133 V HN 0.462 nan 8.190 nan 0.000 0.447 134 A N -0.403 122.216 122.820 -0.334 0.000 1.933 134 A HA -0.200 4.115 4.320 -0.008 0.000 0.218 134 A C 2.152 179.577 177.584 -0.266 0.000 1.175 134 A CA 2.089 53.930 52.037 -0.327 0.000 0.628 134 A CB -0.549 18.380 19.000 -0.118 0.000 0.814 134 A HN 0.457 nan 8.150 nan 0.000 0.444 135 L N -0.502 120.613 121.223 -0.180 0.000 2.093 135 L HA 0.031 4.367 4.340 -0.008 0.000 0.208 135 L C 2.631 179.425 176.870 -0.126 0.000 1.085 135 L CA 1.937 56.706 54.840 -0.117 0.000 0.755 135 L CB -0.660 41.348 42.059 -0.084 0.000 0.904 135 L HN 0.327 nan 8.230 nan 0.000 0.435 136 A N -0.630 122.086 122.820 -0.172 0.000 1.898 136 A HA -0.129 4.186 4.320 -0.008 0.000 0.216 136 A C 2.215 179.700 177.584 -0.165 0.000 1.181 136 A CA 1.738 53.686 52.037 -0.148 0.000 0.620 136 A CB -0.821 18.080 19.000 -0.165 0.000 0.819 136 A HN 0.471 nan 8.150 nan 0.000 0.442 137 L N -0.841 120.185 121.223 -0.328 0.000 2.201 137 L HA -0.131 4.205 4.340 -0.008 0.000 0.212 137 L C 2.752 179.563 176.870 -0.099 0.000 1.105 137 L CA 0.783 55.377 54.840 -0.410 0.000 0.775 137 L CB -0.347 41.025 42.059 -1.146 0.000 0.913 137 L HN 0.431 nan 8.230 nan 0.000 0.440 138 A N -0.494 122.292 122.820 -0.057 0.000 2.206 138 A HA -0.136 4.179 4.320 -0.008 0.000 0.211 138 A C 2.052 179.784 177.584 0.248 0.000 1.158 138 A CA 0.864 52.997 52.037 0.160 0.000 0.761 138 A CB -0.237 18.773 19.000 0.017 0.000 0.801 138 A HN 0.346 nan 8.150 nan 0.000 0.473 139 E N 0.900 121.176 120.200 0.127 0.000 2.097 139 E HA -0.189 4.156 4.350 -0.008 0.000 0.196 139 E C 1.650 178.315 176.600 0.107 0.000 1.000 139 E CA 1.387 57.839 56.400 0.086 0.000 0.804 139 E CB -0.106 29.610 29.700 0.027 0.000 0.740 139 E HN 0.363 nan 8.360 nan 0.000 0.454 140 R N -0.502 120.067 120.500 0.115 0.000 2.334 140 R HA 0.055 4.390 4.340 -0.008 0.000 0.220 140 R C 1.251 177.548 176.300 -0.006 0.000 0.917 140 R CA 0.181 56.292 56.100 0.019 0.000 1.073 140 R CB -0.378 29.894 30.300 -0.047 0.000 1.056 140 R HN 0.391 nan 8.270 nan 0.000 0.506 141 Y N 0.893 121.232 120.300 0.064 0.000 2.337 141 Y HA -0.064 4.490 4.550 0.006 0.000 0.293 141 Y C 1.241 177.171 175.900 0.049 0.000 1.123 141 Y CA 0.730 58.872 58.100 0.070 0.000 1.201 141 Y CB 0.371 38.880 38.460 0.082 0.000 1.011 141 Y HN 0.038 nan 8.280 nan 0.000 0.545 142 R N 0.000 120.604 120.500 0.173 0.000 2.786 142 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 142 R CA 0.000 56.162 56.100 0.103 0.000 0.921 142 R CB 0.000 30.360 30.300 0.101 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535