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 1y8k_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY 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 62.292 62.300 -0.013 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 L N 2.854 124.079 121.223 0.003 0.000 2.264 2 L HA 0.599 4.939 4.340 0.000 0.000 0.289 2 L C 0.687 177.557 176.870 0.000 0.000 1.044 2 L CA 0.136 54.983 54.840 0.011 0.000 0.807 2 L CB 1.641 43.716 42.059 0.026 0.000 1.192 2 L HN 0.519 nan 8.230 nan 0.000 0.425 3 S N 2.326 118.025 115.700 -0.002 0.000 2.661 3 S HA 0.408 4.878 4.470 0.000 0.000 0.265 3 S C 1.152 175.746 174.600 -0.010 0.000 1.225 3 S CA -0.076 58.119 58.200 -0.007 0.000 0.986 3 S CB 1.603 64.797 63.200 -0.008 0.000 1.008 3 S HN 0.645 nan 8.310 nan 0.000 0.565 4 A N 0.851 123.664 122.820 -0.013 0.000 1.898 4 A HA 0.194 4.514 4.320 0.000 0.000 0.216 4 A C 2.392 179.965 177.584 -0.018 0.000 1.181 4 A CA 1.703 53.731 52.037 -0.016 0.000 0.620 4 A CB -1.738 17.254 19.000 -0.014 0.000 0.819 4 A HN 1.330 nan 8.150 nan 0.000 0.442 5 A N 0.048 122.859 122.820 -0.015 0.000 1.933 5 A HA -0.200 4.120 4.320 0.000 0.000 0.218 5 A C 1.775 179.348 177.584 -0.019 0.000 1.175 5 A CA 1.838 53.866 52.037 -0.016 0.000 0.628 5 A CB -0.529 18.462 19.000 -0.015 0.000 0.814 5 A HN 0.508 nan 8.150 nan 0.000 0.444 6 D N -0.121 120.270 120.400 -0.015 0.000 2.117 6 D HA -0.115 4.525 4.640 0.000 0.000 0.198 6 D C 1.901 178.181 176.300 -0.033 0.000 0.982 6 D CA 1.323 55.315 54.000 -0.013 0.000 0.828 6 D CB -0.270 40.532 40.800 0.004 0.000 0.967 6 D HN 0.493 nan 8.370 nan 0.000 0.464 7 K N 0.295 120.673 120.400 -0.037 0.000 2.063 7 K HA -0.085 4.235 4.320 0.000 0.000 0.208 7 K C 2.207 178.766 176.600 -0.068 0.000 1.048 7 K CA 1.127 57.377 56.287 -0.062 0.000 0.928 7 K CB -0.248 32.224 32.500 -0.047 0.000 0.713 7 K HN 0.054 nan 8.250 nan 0.000 0.442 8 T N 1.297 115.825 114.554 -0.044 0.000 2.708 8 T HA -0.124 4.226 4.350 0.000 0.000 0.266 8 T C 1.577 176.258 174.700 -0.032 0.000 1.037 8 T CA 1.560 63.639 62.100 -0.035 0.000 1.146 8 T CB -0.376 68.477 68.868 -0.024 0.000 0.865 8 T HN 0.348 nan 8.240 nan 0.000 0.435 9 N N 0.386 119.067 118.700 -0.031 0.000 2.104 9 N HA -0.103 4.637 4.740 0.000 0.000 0.190 9 N C 1.873 177.370 175.510 -0.023 0.000 1.024 9 N CA 1.015 54.052 53.050 -0.022 0.000 0.853 9 N CB -0.217 38.257 38.487 -0.021 0.000 1.008 9 N HN 0.136 nan 8.380 nan 0.000 0.424 10 V N 1.544 121.416 119.914 -0.070 0.000 2.261 10 V HA -0.233 3.887 4.120 0.000 0.000 0.246 10 V C 2.082 178.127 176.094 -0.082 0.000 1.047 10 V CA 1.633 63.847 62.300 -0.143 0.000 1.015 10 V CB -0.476 31.118 31.823 -0.382 0.000 0.642 10 V HN 0.254 nan 8.190 nan 0.000 0.446 11 K N 0.285 120.630 120.400 -0.091 0.000 2.044 11 K HA -0.208 4.112 4.320 0.000 0.000 0.210 11 K C 2.293 178.918 176.600 0.041 0.000 1.049 11 K CA 1.691 57.961 56.287 -0.029 0.000 0.927 11 K CB -0.482 31.990 32.500 -0.046 0.000 0.713 11 K HN 0.488 nan 8.250 nan 0.000 0.443 12 A N 1.242 124.076 122.820 0.024 0.000 1.898 12 A HA -0.090 4.230 4.320 0.000 0.000 0.216 12 A C 2.340 179.963 177.584 0.065 0.000 1.181 12 A CA 1.769 53.827 52.037 0.035 0.000 0.620 12 A CB -0.630 18.380 19.000 0.017 0.000 0.819 12 A HN 0.349 nan 8.150 nan 0.000 0.442 13 A N -1.689 121.184 122.820 0.089 0.000 1.898 13 A HA -0.174 4.147 4.320 0.000 0.000 0.216 13 A C 2.125 179.818 177.584 0.181 0.000 1.181 13 A CA 1.201 53.318 52.037 0.133 0.000 0.620 13 A CB -0.846 18.251 19.000 0.161 0.000 0.819 13 A HN 0.806 nan 8.150 nan 0.000 0.442 14 W N 0.508 121.798 121.300 -0.017 0.000 2.465 14 W HA -0.100 4.560 4.660 -0.000 0.000 0.268 14 W C 2.507 179.030 176.519 0.007 0.000 1.242 14 W CA 1.343 58.688 57.345 -0.000 0.000 1.248 14 W CB 0.014 29.441 29.460 -0.056 0.000 1.118 14 W HN 0.473 nan 8.180 nan 0.000 0.587 15 S N 0.658 116.415 115.700 0.095 0.000 2.423 15 S HA -0.156 4.314 4.470 0.000 0.000 0.231 15 S C 1.627 176.209 174.600 -0.031 0.000 1.014 15 S CA 1.303 59.516 58.200 0.022 0.000 0.965 15 S CB -0.075 63.145 63.200 0.033 0.000 0.785 15 S HN 0.268 nan 8.310 nan 0.000 0.495 16 K N 0.246 120.634 120.400 -0.019 0.000 2.243 16 K HA 0.140 4.460 4.320 0.000 0.000 0.201 16 K C 1.942 178.518 176.600 -0.039 0.000 1.051 16 K CA 0.805 57.088 56.287 -0.008 0.000 0.970 16 K CB -0.128 32.393 32.500 0.035 0.000 0.755 16 K HN 0.188 nan 8.250 nan 0.000 0.465 17 V N 1.043 120.861 119.914 -0.160 0.000 2.343 17 V HA -0.188 3.932 4.120 0.000 0.000 0.247 17 V C 1.636 177.548 176.094 -0.303 0.000 1.051 17 V CA 1.881 64.025 62.300 -0.260 0.000 1.036 17 V CB -1.117 30.214 31.823 -0.820 0.000 0.654 17 V HN 0.673 nan 8.190 nan 0.000 0.451 18 G N 0.197 108.811 108.800 -0.310 0.000 2.622 18 G HA2 -0.317 3.643 3.960 0.000 0.000 0.307 18 G HA3 -0.317 3.643 3.960 0.000 0.000 0.307 18 G C 0.918 175.613 174.900 -0.341 0.000 1.226 18 G CA 0.331 45.267 45.100 -0.272 0.000 0.997 18 G HN 1.095 nan 8.290 nan 0.000 0.551 19 G N -1.063 107.467 108.800 -0.449 0.000 3.233 19 G HA2 0.380 4.340 3.960 0.000 0.000 0.227 19 G HA3 0.380 4.340 3.960 0.000 0.000 0.227 19 G C 0.849 175.440 174.900 -0.516 0.000 1.175 19 G CA 1.045 45.892 45.100 -0.423 0.000 0.781 19 G HN 0.716 nan 8.290 nan 0.000 0.542 20 H N 0.193 119.000 119.070 -0.438 0.000 2.529 20 H HA 0.324 4.880 4.556 0.000 0.000 0.277 20 H C 2.307 177.125 175.328 -0.850 0.000 1.004 20 H CA 0.189 55.810 56.048 -0.712 0.000 1.167 20 H CB 0.312 29.443 29.762 -1.052 0.000 1.445 20 H HN 0.352 nan 8.280 nan 0.000 0.554 21 A N 0.780 123.342 122.820 -0.431 0.000 1.917 21 A HA -0.139 4.181 4.320 0.000 0.000 0.219 21 A C 2.715 180.253 177.584 -0.077 0.000 1.182 21 A CA 1.746 53.645 52.037 -0.229 0.000 0.633 21 A CB -0.961 18.034 19.000 -0.008 0.000 0.819 21 A HN 0.459 nan 8.150 nan 0.000 0.448 22 G N -0.593 108.154 108.800 -0.087 0.000 2.402 22 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 22 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 22 G C 1.401 176.278 174.900 -0.038 0.000 1.162 22 G CA 0.899 45.982 45.100 -0.027 0.000 0.777 22 G HN 0.669 nan 8.290 nan 0.000 0.539 23 E N -0.149 119.978 120.200 -0.121 0.000 2.038 23 E HA -0.171 4.179 4.350 0.000 0.000 0.195 23 E C 2.279 178.898 176.600 0.032 0.000 1.000 23 E CA 1.171 57.515 56.400 -0.094 0.000 0.803 23 E CB -0.294 29.283 29.700 -0.205 0.000 0.750 23 E HN 0.463 nan 8.360 nan 0.000 0.448 24 Y N 0.666 120.901 120.300 -0.110 0.000 2.165 24 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 24 Y C 2.626 178.514 175.900 -0.021 0.000 1.155 24 Y CA 1.046 59.088 58.100 -0.097 0.000 1.164 24 Y CB -1.389 37.009 38.460 -0.104 0.000 0.978 24 Y HN 0.098 nan 8.280 nan 0.000 0.513 25 G N -0.438 108.464 108.800 0.171 0.000 2.418 25 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 25 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 25 G C 1.969 176.913 174.900 0.073 0.000 1.158 25 G CA 1.287 46.457 45.100 0.117 0.000 0.771 25 G HN 0.481 nan 8.290 nan 0.000 0.545 26 A N 0.635 123.498 122.820 0.070 0.000 1.873 26 A HA -0.019 4.301 4.320 0.000 0.000 0.215 26 A C 2.161 179.777 177.584 0.053 0.000 1.186 26 A CA 1.993 54.069 52.037 0.065 0.000 0.616 26 A CB -0.509 18.525 19.000 0.055 0.000 0.823 26 A HN 0.459 nan 8.150 nan 0.000 0.442 27 E N -0.191 120.047 120.200 0.063 0.000 2.110 27 E HA -0.127 4.223 4.350 0.000 0.000 0.193 27 E C 2.121 178.734 176.600 0.023 0.000 0.988 27 E CA 0.979 57.413 56.400 0.058 0.000 0.804 27 E CB -0.242 29.516 29.700 0.096 0.000 0.745 27 E HN 0.537 nan 8.360 nan 0.000 0.458 28 A N 0.947 123.775 122.820 0.014 0.000 1.933 28 A HA -0.156 4.164 4.320 0.000 0.000 0.218 28 A C 2.171 179.697 177.584 -0.096 0.000 1.175 28 A CA 1.076 53.095 52.037 -0.029 0.000 0.628 28 A CB -0.592 18.404 19.000 -0.007 0.000 0.814 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 L N -1.043 120.103 121.223 -0.129 0.000 2.093 29 L HA -0.185 4.155 4.340 0.000 0.000 0.208 29 L C 2.640 179.301 176.870 -0.348 0.000 1.085 29 L CA 1.769 56.395 54.840 -0.357 0.000 0.755 29 L CB -0.442 41.472 42.059 -0.242 0.000 0.904 29 L HN 0.586 nan 8.230 nan 0.000 0.435 30 E N 0.344 120.516 120.200 -0.048 0.000 2.110 30 E HA -0.219 4.131 4.350 0.000 0.000 0.193 30 E C 2.344 178.986 176.600 0.070 0.000 0.988 30 E CA 0.999 57.457 56.400 0.096 0.000 0.804 30 E CB 0.144 29.907 29.700 0.104 0.000 0.745 30 E HN 0.340 nan 8.360 nan 0.000 0.458 31 R N -0.151 120.358 120.500 0.015 0.000 2.092 31 R HA -0.062 4.279 4.340 0.000 0.000 0.231 31 R C 2.472 178.818 176.300 0.076 0.000 1.119 31 R CA 1.444 57.564 56.100 0.033 0.000 0.970 31 R CB -0.221 30.082 30.300 0.004 0.000 0.864 31 R HN 0.329 nan 8.270 nan 0.000 0.440 32 M N -0.136 119.466 119.600 0.005 0.000 2.156 32 M HA -0.108 4.372 4.480 0.000 0.000 0.264 32 M C 1.199 177.593 176.300 0.156 0.000 1.067 32 M CA 1.655 57.009 55.300 0.090 0.000 1.131 32 M CB 0.060 32.545 32.600 -0.192 0.000 1.368 32 M HN 0.015 nan 8.290 nan 0.000 0.416 33 F N 0.420 120.428 119.950 0.097 0.000 2.216 33 F HA -0.174 4.353 4.527 0.000 0.000 0.300 33 F C 1.951 177.789 175.800 0.063 0.000 1.085 33 F CA 1.000 59.038 58.000 0.063 0.000 1.326 33 F CB -0.898 38.101 39.000 -0.002 0.000 1.027 33 F HN 0.163 nan 8.300 nan 0.000 0.497 34 L N -0.708 120.648 121.223 0.221 0.000 2.168 34 L HA 0.154 4.494 4.340 0.000 0.000 0.203 34 L C 2.692 179.561 176.870 -0.001 0.000 1.078 34 L CA 1.638 56.537 54.840 0.099 0.000 0.780 34 L CB -1.635 40.465 42.059 0.069 0.000 0.939 34 L HN 0.116 nan 8.230 nan 0.000 0.451 35 G N -1.286 107.478 108.800 -0.061 0.000 2.422 35 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 35 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 35 G C 0.091 174.553 174.900 -0.731 0.000 1.140 35 G CA 0.296 45.145 45.100 -0.418 0.000 0.775 35 G HN 0.278 nan 8.290 nan 0.000 0.545 36 F N -0.288 119.712 119.950 0.084 0.000 2.809 36 F HA 0.388 4.915 4.527 0.000 0.000 0.369 36 F C -2.008 173.868 175.800 0.128 0.000 1.225 36 F CA -2.369 55.686 58.000 0.091 0.000 1.201 36 F CB 2.061 41.111 39.000 0.084 0.000 1.527 36 F HN -0.131 nan 8.300 nan 0.000 0.565 37 P HA -0.159 nan 4.420 nan 0.000 0.218 37 P C 1.740 179.159 177.300 0.199 0.000 1.146 37 P CA 1.533 64.743 63.100 0.183 0.000 0.813 37 P CB 0.192 31.952 31.700 0.099 0.000 0.778 38 T N -0.858 113.823 114.554 0.211 0.000 2.759 38 T HA -0.168 4.182 4.350 0.000 0.000 0.269 38 T C 1.756 176.604 174.700 0.247 0.000 1.042 38 T CA 2.127 64.339 62.100 0.187 0.000 1.140 38 T CB -1.139 67.839 68.868 0.183 0.000 0.864 38 T HN 0.372 nan 8.240 nan 0.000 0.455 39 T N 0.337 115.093 114.554 0.337 0.000 2.929 39 T HA -0.027 4.323 4.350 0.000 0.000 0.271 39 T C 1.723 176.769 174.700 0.576 0.000 1.085 39 T CA 0.841 63.218 62.100 0.463 0.000 1.125 39 T CB -0.290 68.803 68.868 0.375 0.000 0.874 39 T HN 0.395 nan 8.240 nan 0.000 0.494 40 K N 0.567 121.195 120.400 0.380 0.000 2.283 40 K HA -0.023 4.297 4.320 0.000 0.000 0.202 40 K C 2.392 179.079 176.600 0.144 0.000 1.048 40 K CA 1.216 57.598 56.287 0.159 0.000 0.948 40 K CB -0.413 32.077 32.500 -0.018 0.000 0.742 40 K HN 0.321 nan 8.250 nan 0.000 0.458 41 T N 0.499 115.111 114.554 0.097 0.000 2.803 41 T HA -0.158 4.192 4.350 0.000 0.000 0.269 41 T C 1.135 175.731 174.700 -0.172 0.000 1.052 41 T CA 1.317 63.367 62.100 -0.084 0.000 1.136 41 T CB -0.213 68.528 68.868 -0.213 0.000 0.864 41 T HN 0.252 nan 8.240 nan 0.000 0.467 42 Y N -0.703 119.639 120.300 0.069 0.000 2.583 42 Y HA 0.221 4.772 4.550 0.000 0.000 0.293 42 Y C 0.400 176.033 175.900 -0.446 0.000 1.157 42 Y CA -0.008 57.999 58.100 -0.155 0.000 1.315 42 Y CB 0.035 38.368 38.460 -0.212 0.000 1.021 42 Y HN 0.168 nan 8.280 nan 0.000 0.536 43 F N -0.680 119.212 119.950 -0.096 0.000 2.597 43 F HA 0.363 4.890 4.527 0.000 0.000 0.336 43 F C -2.011 173.634 175.800 -0.257 0.000 1.432 43 F CA -2.757 54.982 58.000 -0.435 0.000 1.120 43 F CB 0.527 39.086 39.000 -0.735 0.000 1.253 43 F HN -0.096 nan 8.300 nan 0.000 0.546 44 P HA -0.164 nan 4.420 nan 0.000 0.217 44 P C 1.264 178.681 177.300 0.196 0.000 1.151 44 P CA 1.436 64.616 63.100 0.133 0.000 0.828 44 P CB -0.105 31.668 31.700 0.121 0.000 0.788 45 H N -2.580 116.566 119.070 0.126 0.000 2.566 45 H HA 0.204 4.760 4.556 0.000 0.000 0.280 45 H C -0.206 175.377 175.328 0.424 0.000 1.042 45 H CA -0.310 55.863 56.048 0.209 0.000 1.168 45 H CB -1.142 28.731 29.762 0.185 0.000 1.340 45 H HN 0.070 nan 8.280 nan 0.000 0.597 46 F N 1.300 121.131 119.950 -0.198 0.000 2.538 46 F HA 0.247 4.774 4.527 0.000 0.000 0.325 46 F C 0.095 175.827 175.800 -0.114 0.000 1.066 46 F CA -1.953 55.944 58.000 -0.171 0.000 0.946 46 F CB 1.847 40.727 39.000 -0.199 0.000 1.199 46 F HN -0.017 nan 8.300 nan 0.000 0.473 47 D N 2.773 123.162 120.400 -0.017 0.000 2.456 47 D HA 0.199 4.839 4.640 0.000 0.000 0.219 47 D C -0.018 176.264 176.300 -0.030 0.000 1.126 47 D CA -0.114 53.866 54.000 -0.033 0.000 0.890 47 D CB 0.418 41.179 40.800 -0.064 0.000 1.025 47 D HN 0.205 nan 8.370 nan 0.000 0.511 48 L N 2.926 124.119 121.223 -0.051 0.000 2.688 48 L HA 0.119 4.459 4.340 0.000 0.000 0.234 48 L C 0.928 177.785 176.870 -0.021 0.000 1.192 48 L CA 0.020 54.799 54.840 -0.103 0.000 0.984 48 L CB -1.879 39.996 42.059 -0.306 0.000 1.232 48 L HN 0.341 nan 8.230 nan 0.000 0.465 49 S N -1.628 114.076 115.700 0.007 0.000 2.584 49 S HA 0.074 4.544 4.470 0.000 0.000 0.270 49 S C 0.308 174.975 174.600 0.111 0.000 1.346 49 S CA -0.355 57.875 58.200 0.049 0.000 1.018 49 S CB 0.569 63.790 63.200 0.036 0.000 0.899 49 S HN 0.372 nan 8.310 nan 0.000 0.542 50 H N 0.973 120.049 119.070 0.010 0.000 3.157 50 H HA 0.320 4.876 4.556 0.000 0.000 0.299 50 H C 1.688 177.027 175.328 0.018 0.000 0.961 50 H CA 1.278 57.338 56.048 0.019 0.000 1.428 50 H CB -0.500 29.270 29.762 0.014 0.000 1.459 50 H HN 1.188 nan 8.280 nan 0.000 0.566 51 G N 3.281 112.001 108.800 -0.133 0.000 2.155 51 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 51 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 51 G C 0.565 175.443 174.900 -0.036 0.000 0.983 51 G CA 0.575 45.603 45.100 -0.120 0.000 0.676 51 G HN 0.915 nan 8.290 nan 0.000 0.528 52 S N -0.075 115.624 115.700 -0.001 0.000 2.573 52 S HA 0.431 4.901 4.470 0.000 0.000 0.297 52 S C 1.872 176.463 174.600 -0.015 0.000 1.280 52 S CA 0.755 58.951 58.200 -0.007 0.000 1.061 52 S CB 0.846 64.044 63.200 -0.002 0.000 0.812 52 S HN 1.702 nan 8.310 nan 0.000 0.500 53 A N 4.342 127.142 122.820 -0.034 0.000 2.014 53 A HA -0.026 4.294 4.320 0.000 0.000 0.218 53 A C 2.180 179.734 177.584 -0.050 0.000 1.163 53 A CA 1.140 53.157 52.037 -0.033 0.000 0.652 53 A CB -0.501 18.477 19.000 -0.037 0.000 0.808 53 A HN 0.947 nan 8.150 nan 0.000 0.449 54 Q N -0.440 119.289 119.800 -0.119 0.000 2.079 54 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 54 Q C 2.120 178.079 176.000 -0.067 0.000 0.974 54 Q CA 1.690 57.345 55.803 -0.246 0.000 0.840 54 Q CB -0.256 28.118 28.738 -0.606 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.430 55 V N 1.039 120.982 119.914 0.048 0.000 2.407 55 V HA -0.266 3.854 4.120 0.000 0.000 0.248 55 V C 2.160 178.363 176.094 0.182 0.000 1.055 55 V CA 1.721 64.153 62.300 0.220 0.000 1.049 55 V CB -0.419 31.532 31.823 0.213 0.000 0.662 55 V HN 0.277 nan 8.190 nan 0.000 0.455 56 K N -0.016 120.441 120.400 0.095 0.000 2.026 56 K HA -0.150 4.170 4.320 0.000 0.000 0.208 56 K C 2.288 178.938 176.600 0.084 0.000 1.048 56 K CA 1.531 57.859 56.287 0.069 0.000 0.929 56 K CB -0.392 32.125 32.500 0.029 0.000 0.713 56 K HN 0.453 nan 8.250 nan 0.000 0.439 57 A N 0.150 123.020 122.820 0.083 0.000 1.902 57 A HA -0.226 4.094 4.320 0.000 0.000 0.217 57 A C 1.923 179.607 177.584 0.165 0.000 1.181 57 A CA 1.940 54.034 52.037 0.094 0.000 0.623 57 A CB -0.830 18.210 19.000 0.067 0.000 0.818 57 A HN 0.456 nan 8.150 nan 0.000 0.443 58 H N -0.372 118.788 119.070 0.150 0.000 2.389 58 H HA 0.006 4.562 4.556 0.000 0.000 0.299 58 H C 2.170 177.604 175.328 0.177 0.000 1.081 58 H CA 1.605 57.794 56.048 0.235 0.000 1.345 58 H CB -0.530 29.483 29.762 0.419 0.000 1.393 58 H HN 0.354 nan 8.280 nan 0.000 0.520 59 G N 0.223 109.108 108.800 0.143 0.000 2.442 59 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 59 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 59 G C 1.760 176.676 174.900 0.027 0.000 1.141 59 G CA 1.101 46.238 45.100 0.062 0.000 0.763 59 G HN 0.416 nan 8.290 nan 0.000 0.554 60 K N 0.758 121.180 120.400 0.037 0.000 2.057 60 K HA -0.071 4.249 4.320 0.000 0.000 0.207 60 K C 2.497 179.112 176.600 0.025 0.000 1.049 60 K CA 1.257 57.562 56.287 0.031 0.000 0.931 60 K CB -0.084 32.437 32.500 0.034 0.000 0.714 60 K HN 0.086 nan 8.250 nan 0.000 0.440 61 K N 0.327 120.726 120.400 -0.001 0.000 2.009 61 K HA -0.105 4.215 4.320 0.000 0.000 0.210 61 K C 2.172 178.756 176.600 -0.026 0.000 1.049 61 K CA 1.611 57.891 56.287 -0.012 0.000 0.929 61 K CB -0.811 31.667 32.500 -0.037 0.000 0.714 61 K HN 0.081 nan 8.250 nan 0.000 0.440 62 V N 1.156 121.008 119.914 -0.102 0.000 2.332 62 V HA -0.215 3.905 4.120 0.000 0.000 0.248 62 V C 2.540 178.678 176.094 0.074 0.000 1.055 62 V CA 2.246 64.526 62.300 -0.033 0.000 1.038 62 V CB -1.254 30.539 31.823 -0.051 0.000 0.651 62 V HN 0.477 nan 8.190 nan 0.000 0.450 63 G N -0.383 108.477 108.800 0.101 0.000 2.418 63 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 63 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 63 G C 1.245 176.278 174.900 0.221 0.000 1.158 63 G CA 1.020 46.241 45.100 0.201 0.000 0.771 63 G HN 0.512 nan 8.290 nan 0.000 0.545 64 D N 0.994 121.474 120.400 0.133 0.000 2.144 64 D HA 0.004 4.644 4.640 0.000 0.000 0.200 64 D C 2.824 179.193 176.300 0.115 0.000 0.978 64 D CA 1.079 55.155 54.000 0.127 0.000 0.833 64 D CB -0.451 40.398 40.800 0.083 0.000 0.961 64 D HN 0.293 nan 8.370 nan 0.000 0.470 65 A N 0.870 123.742 122.820 0.086 0.000 1.908 65 A HA -0.149 4.171 4.320 0.000 0.000 0.218 65 A C 2.373 179.987 177.584 0.049 0.000 1.181 65 A CA 1.007 53.079 52.037 0.059 0.000 0.627 65 A CB -0.787 18.236 19.000 0.040 0.000 0.818 65 A HN 0.212 nan 8.150 nan 0.000 0.445 66 L N -0.990 120.275 121.223 0.069 0.000 2.093 66 L HA -0.129 4.211 4.340 0.000 0.000 0.208 66 L C 2.725 179.504 176.870 -0.152 0.000 1.085 66 L CA 1.653 56.482 54.840 -0.018 0.000 0.755 66 L CB -0.788 41.289 42.059 0.030 0.000 0.904 66 L HN 0.340 nan 8.230 nan 0.000 0.435 67 T N 0.306 114.902 114.554 0.071 0.000 2.821 67 T HA -0.148 4.202 4.350 0.000 0.000 0.267 67 T C 1.906 176.622 174.700 0.026 0.000 1.046 67 T CA 0.776 62.941 62.100 0.109 0.000 1.139 67 T CB -0.107 68.985 68.868 0.373 0.000 0.871 67 T HN 0.133 nan 8.240 nan 0.000 0.454 68 L N 1.536 122.803 121.223 0.073 0.000 2.017 68 L HA -0.034 4.306 4.340 0.000 0.000 0.208 68 L C 2.693 179.653 176.870 0.150 0.000 1.073 68 L CA 2.260 57.171 54.840 0.119 0.000 0.745 68 L CB -1.469 40.650 42.059 0.099 0.000 0.894 68 L HN 0.276 nan 8.230 nan 0.000 0.432 69 A N -0.782 122.087 122.820 0.083 0.000 1.972 69 A HA -0.143 4.177 4.320 0.000 0.000 0.219 69 A C 2.270 179.901 177.584 0.078 0.000 1.169 69 A CA 1.712 53.820 52.037 0.117 0.000 0.635 69 A CB -0.787 18.282 19.000 0.116 0.000 0.810 69 A HN 0.349 nan 8.150 nan 0.000 0.446 70 V N -0.305 119.542 119.914 -0.112 0.000 2.626 70 V HA -0.137 3.983 4.120 0.000 0.000 0.252 70 V C 2.560 178.545 176.094 -0.182 0.000 1.067 70 V CA 1.721 63.836 62.300 -0.309 0.000 1.081 70 V CB -0.999 30.486 31.823 -0.564 0.000 0.686 70 V HN 0.625 nan 8.190 nan 0.000 0.468 71 G N -1.433 107.286 108.800 -0.134 0.000 2.712 71 G HA2 -0.096 3.864 3.960 0.000 0.000 0.212 71 G HA3 -0.096 3.864 3.960 0.000 0.000 0.212 71 G C 0.603 175.197 174.900 -0.509 0.000 1.142 71 G CA 0.128 45.066 45.100 -0.270 0.000 0.789 71 G HN 0.671 nan 8.290 nan 0.000 0.535 72 H N -0.555 118.500 119.070 -0.025 0.000 2.674 72 H HA 0.343 4.899 4.556 0.000 0.000 0.235 72 H C 1.483 176.806 175.328 -0.007 0.000 1.330 72 H CA -0.507 55.533 56.048 -0.012 0.000 1.052 72 H CB 0.462 30.222 29.762 -0.004 0.000 1.954 72 H HN 0.061 nan 8.280 nan 0.000 0.566 73 L N -0.118 121.125 121.223 0.034 0.000 2.127 73 L HA -0.163 4.177 4.340 0.000 0.000 0.211 73 L C 1.056 177.946 176.870 0.034 0.000 1.089 73 L CA 1.245 56.107 54.840 0.036 0.000 0.757 73 L CB 0.045 42.093 42.059 -0.019 0.000 0.899 73 L HN 0.449 nan 8.230 nan 0.000 0.434 74 D N -0.704 119.712 120.400 0.026 0.000 2.349 74 D HA -0.042 4.598 4.640 0.000 0.000 0.224 74 D C 0.154 176.468 176.300 0.025 0.000 1.029 74 D CA 0.763 54.773 54.000 0.018 0.000 0.879 74 D CB 0.178 40.983 40.800 0.009 0.000 0.906 74 D HN 0.246 nan 8.370 nan 0.000 0.528 75 D N -0.333 120.094 120.400 0.044 0.000 3.602 75 D HA 0.058 4.698 4.640 0.000 0.000 0.275 75 D C 1.135 177.450 176.300 0.024 0.000 1.348 75 D CA -0.165 53.851 54.000 0.028 0.000 0.768 75 D CB -0.281 40.544 40.800 0.040 0.000 1.373 75 D HN -0.127 nan 8.370 nan 0.000 0.683 76 L N 0.489 121.717 121.223 0.008 0.000 2.046 76 L HA 0.038 4.378 4.340 0.000 0.000 0.208 76 L C -0.620 176.230 176.870 -0.033 0.000 1.077 76 L CA 1.186 56.023 54.840 -0.006 0.000 0.747 76 L CB -1.123 40.920 42.059 -0.027 0.000 0.896 76 L HN 0.241 nan 8.230 nan 0.000 0.432 77 P HA -0.164 nan 4.420 nan 0.000 0.216 77 P C 1.488 178.827 177.300 0.064 0.000 1.150 77 P CA 1.819 64.874 63.100 -0.074 0.000 0.843 77 P CB -0.125 31.447 31.700 -0.215 0.000 0.787 78 G N -0.559 108.255 108.800 0.023 0.000 2.426 78 G HA2 -0.066 3.894 3.960 0.000 0.000 0.214 78 G HA3 -0.066 3.894 3.960 0.000 0.000 0.214 78 G C 1.579 176.460 174.900 -0.031 0.000 1.156 78 G CA 0.660 45.772 45.100 0.021 0.000 0.802 78 G HN 0.296 nan 8.290 nan 0.000 0.534 79 A N 0.159 122.932 122.820 -0.078 0.000 2.066 79 A HA 0.302 4.622 4.320 0.000 0.000 0.218 79 A C 1.947 179.481 177.584 -0.085 0.000 1.157 79 A CA 0.669 52.605 52.037 -0.168 0.000 0.670 79 A CB -0.164 18.676 19.000 -0.266 0.000 0.804 79 A HN 0.336 nan 8.150 nan 0.000 0.453 80 L N -1.140 120.066 121.223 -0.029 0.000 2.910 80 L HA 0.158 4.498 4.340 0.000 0.000 0.252 80 L C 2.035 178.917 176.870 0.021 0.000 1.195 80 L CA 0.213 55.046 54.840 -0.011 0.000 1.003 80 L CB 0.193 42.236 42.059 -0.026 0.000 1.328 80 L HN 0.343 nan 8.230 nan 0.000 0.540 81 S N 1.377 117.098 115.700 0.034 0.000 2.365 81 S HA -0.220 4.250 4.470 0.000 0.000 0.225 81 S C 1.792 176.363 174.600 -0.049 0.000 1.039 81 S CA 2.342 60.558 58.200 0.026 0.000 1.033 81 S CB -0.041 63.171 63.200 0.019 0.000 0.887 81 S HN 0.711 nan 8.310 nan 0.000 0.447 82 D N 0.638 121.020 120.400 -0.031 0.000 2.144 82 D HA -0.107 4.533 4.640 0.000 0.000 0.199 82 D C 1.901 178.198 176.300 -0.005 0.000 0.984 82 D CA 0.723 54.705 54.000 -0.030 0.000 0.834 82 D CB -0.667 40.128 40.800 -0.008 0.000 0.955 82 D HN 0.353 nan 8.370 nan 0.000 0.465 83 L N 0.897 122.135 121.223 0.026 0.000 2.141 83 L HA -0.052 4.288 4.340 0.000 0.000 0.209 83 L C 2.695 179.630 176.870 0.108 0.000 1.094 83 L CA 1.033 55.932 54.840 0.099 0.000 0.763 83 L CB -1.159 40.931 42.059 0.051 0.000 0.908 83 L HN 0.115 nan 8.230 nan 0.000 0.437 84 S N -0.586 115.113 115.700 -0.003 0.000 2.368 84 S HA -0.186 4.285 4.470 0.000 0.000 0.224 84 S C 1.813 176.299 174.600 -0.189 0.000 1.029 84 S CA 1.648 59.818 58.200 -0.050 0.000 0.988 84 S CB -0.320 62.873 63.200 -0.012 0.000 0.838 84 S HN 0.591 nan 8.310 nan 0.000 0.462 85 N N 0.547 119.074 118.700 -0.288 0.000 2.104 85 N HA -0.123 4.617 4.740 0.000 0.000 0.190 85 N C 1.715 177.088 175.510 -0.228 0.000 1.024 85 N CA 1.388 54.170 53.050 -0.447 0.000 0.853 85 N CB -0.260 38.065 38.487 -0.269 0.000 1.008 85 N HN 0.292 nan 8.380 nan 0.000 0.424 86 L N 0.741 121.924 121.223 -0.066 0.000 2.027 86 L HA -0.108 4.233 4.340 0.000 0.000 0.206 86 L C 1.677 178.517 176.870 -0.050 0.000 1.074 86 L CA 1.924 56.743 54.840 -0.035 0.000 0.745 86 L CB -0.631 41.428 42.059 0.001 0.000 0.898 86 L HN 0.138 nan 8.230 nan 0.000 0.433 87 H N -0.966 118.101 119.070 -0.004 0.000 2.403 87 H HA 0.191 4.747 4.556 0.000 0.000 0.298 87 H C 2.047 177.416 175.328 0.067 0.000 1.059 87 H CA 1.287 57.371 56.048 0.060 0.000 1.363 87 H CB -0.199 29.673 29.762 0.184 0.000 1.410 87 H HN 0.473 nan 8.280 nan 0.000 0.528 88 A N -0.175 122.723 122.820 0.130 0.000 1.903 88 A HA -0.045 4.275 4.320 0.000 0.000 0.213 88 A C 1.599 179.336 177.584 0.256 0.000 1.185 88 A CA 1.092 53.220 52.037 0.152 0.000 0.628 88 A CB -0.320 18.746 19.000 0.110 0.000 0.830 88 A HN 0.527 nan 8.150 nan 0.000 0.446 89 H N -1.789 117.296 119.070 0.024 0.000 2.388 89 H HA 0.115 4.671 4.556 0.000 0.000 0.304 89 H C 2.021 177.351 175.328 0.002 0.000 1.049 89 H CA 0.677 56.728 56.048 0.004 0.000 1.371 89 H CB 0.272 30.022 29.762 -0.020 0.000 1.436 89 H HN 0.205 nan 8.280 nan 0.000 0.544 90 K N 1.573 122.039 120.400 0.110 0.000 2.005 90 K HA -0.019 4.301 4.320 0.000 0.000 0.206 90 K C 2.052 178.662 176.600 0.017 0.000 1.044 90 K CA 0.850 57.160 56.287 0.039 0.000 0.942 90 K CB -0.126 32.372 32.500 -0.004 0.000 0.727 90 K HN 0.226 nan 8.250 nan 0.000 0.439 91 L N 0.107 121.329 121.223 -0.003 0.000 2.179 91 L HA 0.042 4.382 4.340 0.000 0.000 0.208 91 L C 0.463 177.385 176.870 0.087 0.000 1.096 91 L CA 0.341 55.179 54.840 -0.002 0.000 0.779 91 L CB -0.135 41.859 42.059 -0.109 0.000 0.922 91 L HN 0.216 nan 8.230 nan 0.000 0.443 92 R N -0.370 120.193 120.500 0.106 0.000 3.267 92 R HA -0.125 4.215 4.340 0.000 0.000 0.254 92 R C -0.699 175.712 176.300 0.184 0.000 0.993 92 R CA -0.031 56.154 56.100 0.142 0.000 0.670 92 R CB -2.172 28.200 30.300 0.119 0.000 1.125 92 R HN 0.025 nan 8.270 nan 0.000 0.434 93 V N 1.001 120.994 119.914 0.133 0.000 2.572 93 V HA 0.002 4.122 4.120 0.000 0.000 0.291 93 V C 1.110 177.284 176.094 0.133 0.000 1.039 93 V CA -0.144 62.148 62.300 -0.013 0.000 1.055 93 V CB 1.075 32.801 31.823 -0.162 0.000 0.969 93 V HN 0.239 nan 8.190 nan 0.000 0.482 94 D N 8.080 128.563 120.400 0.138 0.000 2.450 94 D HA 0.052 4.692 4.640 0.000 0.000 0.247 94 D C -1.065 175.343 176.300 0.180 0.000 1.162 94 D CA -1.530 52.568 54.000 0.164 0.000 0.879 94 D CB 1.786 42.695 40.800 0.181 0.000 1.163 94 D HN 0.305 nan 8.370 nan 0.000 0.472 95 P HA -0.167 nan 4.420 nan 0.000 0.220 95 P C 1.645 179.086 177.300 0.235 0.000 1.144 95 P CA 0.446 63.715 63.100 0.281 0.000 0.800 95 P CB 0.393 32.161 31.700 0.113 0.000 0.772 96 V N 1.184 121.173 119.914 0.126 0.000 2.392 96 V HA -0.223 3.897 4.120 0.000 0.000 0.249 96 V C 2.413 178.515 176.094 0.014 0.000 1.059 96 V CA 1.912 64.251 62.300 0.065 0.000 1.051 96 V CB -1.277 30.575 31.823 0.050 0.000 0.658 96 V HN 0.173 nan 8.190 nan 0.000 0.455 97 N N -0.332 118.355 118.700 -0.022 0.000 2.289 97 N HA -0.140 4.600 4.740 0.000 0.000 0.184 97 N C 1.661 177.026 175.510 -0.242 0.000 1.016 97 N CA 1.370 54.319 53.050 -0.168 0.000 0.872 97 N CB -0.341 37.986 38.487 -0.267 0.000 0.973 97 N HN 0.471 nan 8.380 nan 0.000 0.433 98 F N 1.691 121.585 119.950 -0.093 0.000 2.234 98 F HA -0.020 4.507 4.527 0.000 0.000 0.299 98 F C 2.263 178.007 175.800 -0.092 0.000 1.087 98 F CA 0.911 58.855 58.000 -0.094 0.000 1.340 98 F CB -0.012 38.932 39.000 -0.093 0.000 1.031 98 F HN -0.050 nan 8.300 nan 0.000 0.500 99 K N 0.170 120.613 120.400 0.071 0.000 2.097 99 K HA -0.092 4.228 4.320 0.000 0.000 0.205 99 K C 2.005 178.568 176.600 -0.062 0.000 1.050 99 K CA 1.057 57.352 56.287 0.014 0.000 0.938 99 K CB -0.322 32.174 32.500 -0.006 0.000 0.718 99 K HN 0.278 nan 8.250 nan 0.000 0.442 100 L N 0.608 121.709 121.223 -0.203 0.000 1.994 100 L HA -0.201 4.139 4.340 0.000 0.000 0.208 100 L C 2.443 179.180 176.870 -0.221 0.000 1.071 100 L CA 0.719 55.300 54.840 -0.433 0.000 0.745 100 L CB -0.546 41.085 42.059 -0.713 0.000 0.892 100 L HN 0.174 nan 8.230 nan 0.000 0.431 101 L N -0.459 120.662 121.223 -0.170 0.000 2.046 101 L HA -0.158 4.182 4.340 0.000 0.000 0.208 101 L C 2.585 179.438 176.870 -0.029 0.000 1.077 101 L CA 1.731 56.504 54.840 -0.110 0.000 0.747 101 L CB -0.609 41.370 42.059 -0.133 0.000 0.896 101 L HN 0.076 nan 8.230 nan 0.000 0.432 102 S N -1.321 114.387 115.700 0.014 0.000 2.368 102 S HA -0.265 4.205 4.470 0.000 0.000 0.225 102 S C 1.948 176.599 174.600 0.085 0.000 1.030 102 S CA 1.428 59.663 58.200 0.059 0.000 0.999 102 S CB -0.584 62.659 63.200 0.072 0.000 0.844 102 S HN 0.788 nan 8.310 nan 0.000 0.459 103 H N 0.466 119.544 119.070 0.013 0.000 2.353 103 H HA -0.034 4.522 4.556 0.000 0.000 0.300 103 H C 2.009 177.361 175.328 0.040 0.000 1.090 103 H CA 1.704 57.779 56.048 0.044 0.000 1.327 103 H CB -0.723 29.064 29.762 0.043 0.000 1.383 103 H HN 0.365 nan 8.280 nan 0.000 0.508 104 C N -0.037 119.178 119.300 -0.141 0.000 2.432 104 C HA 0.001 4.461 4.460 0.000 0.000 0.282 104 C C 2.719 177.628 174.990 -0.136 0.000 1.388 104 C CA 0.594 59.515 59.018 -0.162 0.000 1.777 104 C CB -1.138 26.587 27.740 -0.026 0.000 1.882 104 C HN 0.593 nan 8.230 nan 0.000 0.520 105 L N 0.424 121.607 121.223 -0.066 0.000 2.095 105 L HA 0.055 4.395 4.340 0.000 0.000 0.204 105 L C 2.256 179.090 176.870 -0.059 0.000 1.080 105 L CA 1.730 56.564 54.840 -0.010 0.000 0.759 105 L CB -0.709 41.403 42.059 0.088 0.000 0.914 105 L HN 0.266 nan 8.230 nan 0.000 0.439 106 L N -1.321 119.864 121.223 -0.064 0.000 2.083 106 L HA -0.175 4.165 4.340 0.000 0.000 0.209 106 L C 2.428 179.043 176.870 -0.426 0.000 1.083 106 L CA 1.230 55.995 54.840 -0.125 0.000 0.752 106 L CB -0.733 41.345 42.059 0.031 0.000 0.899 106 L HN 0.210 nan 8.230 nan 0.000 0.433 107 S N -0.720 114.750 115.700 -0.383 0.000 2.368 107 S HA -0.168 4.302 4.470 0.000 0.000 0.225 107 S C 2.015 176.394 174.600 -0.368 0.000 1.030 107 S CA 1.840 59.801 58.200 -0.397 0.000 0.999 107 S CB -0.321 62.654 63.200 -0.376 0.000 0.844 107 S HN 0.442 nan 8.310 nan 0.000 0.459 108 T N 2.458 116.838 114.554 -0.289 0.000 2.777 108 T HA 0.028 4.378 4.350 0.000 0.000 0.266 108 T C 1.639 176.124 174.700 -0.358 0.000 1.040 108 T CA 0.810 62.768 62.100 -0.237 0.000 1.141 108 T CB -0.304 68.481 68.868 -0.140 0.000 0.868 108 T HN 0.102 nan 8.240 nan 0.000 0.444 109 L N 1.176 122.135 121.223 -0.440 0.000 2.093 109 L HA 0.127 4.468 4.340 0.000 0.000 0.208 109 L C 2.745 179.248 176.870 -0.611 0.000 1.085 109 L CA 1.238 55.785 54.840 -0.489 0.000 0.755 109 L CB -1.251 40.648 42.059 -0.267 0.000 0.904 109 L HN 0.232 nan 8.230 nan 0.000 0.435 110 A N -1.249 121.020 122.820 -0.918 0.000 1.933 110 A HA -0.130 4.190 4.320 0.000 0.000 0.218 110 A C 2.399 179.731 177.584 -0.421 0.000 1.175 110 A CA 1.729 53.262 52.037 -0.840 0.000 0.628 110 A CB -0.766 17.742 19.000 -0.820 0.000 0.814 110 A HN 0.208 nan 8.150 nan 0.000 0.444 111 V N -0.541 119.123 119.914 -0.415 0.000 2.358 111 V HA -0.193 3.927 4.120 0.000 0.000 0.246 111 V C 2.316 178.133 176.094 -0.462 0.000 1.047 111 V CA 1.944 63.996 62.300 -0.413 0.000 1.035 111 V CB -0.866 30.664 31.823 -0.488 0.000 0.658 111 V HN 0.665 nan 8.190 nan 0.000 0.452 112 H N -0.975 117.915 119.070 -0.300 0.000 2.497 112 H HA 0.268 4.824 4.556 0.000 0.000 0.282 112 H C 0.943 176.186 175.328 -0.143 0.000 1.003 112 H CA 0.741 56.648 56.048 -0.235 0.000 1.307 112 H CB 0.514 30.052 29.762 -0.373 0.000 1.437 112 H HN 0.311 nan 8.280 nan 0.000 0.544 113 L N 2.663 123.854 121.223 -0.054 0.000 2.960 113 L HA 0.174 4.514 4.340 0.000 0.000 0.274 113 L C -1.504 175.387 176.870 0.035 0.000 1.327 113 L CA -1.145 53.707 54.840 0.019 0.000 0.860 113 L CB 1.263 43.360 42.059 0.063 0.000 1.239 113 L HN -0.033 nan 8.230 nan 0.000 0.551 114 P HA -0.206 nan 4.420 nan 0.000 0.217 114 P C 0.662 178.004 177.300 0.070 0.000 1.151 114 P CA 1.541 64.652 63.100 0.018 0.000 0.849 114 P CB 0.261 31.947 31.700 -0.024 0.000 0.787 115 N N -0.381 118.353 118.700 0.056 0.000 2.416 115 N HA -0.053 4.688 4.740 0.000 0.000 0.177 115 N C 1.269 176.821 175.510 0.070 0.000 1.036 115 N CA 0.853 53.937 53.050 0.056 0.000 0.901 115 N CB -0.310 38.199 38.487 0.037 0.000 0.976 115 N HN 0.270 nan 8.380 nan 0.000 0.444 116 D N -0.371 120.085 120.400 0.094 0.000 2.355 116 D HA -0.007 4.633 4.640 0.000 0.000 0.206 116 D C -0.048 176.326 176.300 0.123 0.000 1.010 116 D CA -0.068 53.988 54.000 0.094 0.000 0.875 116 D CB 0.041 40.895 40.800 0.091 0.000 0.966 116 D HN 0.078 nan 8.370 nan 0.000 0.512 117 F N 3.437 123.392 119.950 0.009 0.000 2.678 117 F HA 0.050 4.577 4.527 0.000 0.000 0.358 117 F C 0.917 176.740 175.800 0.038 0.000 1.256 117 F CA -0.359 57.648 58.000 0.012 0.000 1.278 117 F CB -0.495 38.485 39.000 -0.032 0.000 1.681 117 F HN -0.271 nan 8.300 nan 0.000 0.661 118 T N 1.643 116.121 114.554 -0.126 0.000 2.816 118 T HA 0.298 4.648 4.350 0.000 0.000 0.282 118 T C -1.606 173.007 174.700 -0.146 0.000 0.993 118 T CA -1.721 60.329 62.100 -0.082 0.000 0.994 118 T CB 1.385 70.227 68.868 -0.043 0.000 1.025 118 T HN 0.116 nan 8.240 nan 0.000 0.529 119 P HA -0.082 nan 4.420 nan 0.000 0.216 119 P C 1.675 178.920 177.300 -0.090 0.000 1.153 119 P CA 1.710 64.781 63.100 -0.049 0.000 0.858 119 P CB -0.319 31.366 31.700 -0.026 0.000 0.789 120 A N -0.832 121.942 122.820 -0.076 0.000 1.898 120 A HA -0.148 4.172 4.320 0.000 0.000 0.216 120 A C 2.338 179.875 177.584 -0.079 0.000 1.181 120 A CA 1.766 53.763 52.037 -0.067 0.000 0.620 120 A CB -1.656 17.316 19.000 -0.046 0.000 0.819 120 A HN 0.024 nan 8.150 nan 0.000 0.442 121 V N -0.368 119.475 119.914 -0.118 0.000 2.295 121 V HA -0.307 3.813 4.120 0.000 0.000 0.246 121 V C 2.432 178.419 176.094 -0.178 0.000 1.049 121 V CA 2.311 64.528 62.300 -0.138 0.000 1.024 121 V CB -1.091 30.625 31.823 -0.179 0.000 0.648 121 V HN 0.856 nan 8.190 nan 0.000 0.447 122 H N 0.149 118.910 119.070 -0.516 0.000 2.319 122 H HA -0.202 4.354 4.556 0.000 0.000 0.299 122 H C 2.252 177.503 175.328 -0.130 0.000 1.092 122 H CA 1.492 57.235 56.048 -0.509 0.000 1.302 122 H CB 0.086 29.531 29.762 -0.528 0.000 1.373 122 H HN 0.422 nan 8.280 nan 0.000 0.497 123 A N 0.114 122.902 122.820 -0.053 0.000 1.877 123 A HA -0.165 4.156 4.320 0.000 0.000 0.216 123 A C 2.600 180.197 177.584 0.021 0.000 1.186 123 A CA 1.808 53.807 52.037 -0.063 0.000 0.620 123 A CB -0.738 18.208 19.000 -0.090 0.000 0.822 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.412 115.301 115.700 0.022 0.000 2.368 124 S HA -0.083 4.387 4.470 0.000 0.000 0.224 124 S C 1.794 176.469 174.600 0.124 0.000 1.029 124 S CA 1.226 59.455 58.200 0.048 0.000 0.988 124 S CB -0.374 62.834 63.200 0.014 0.000 0.838 124 S HN 0.340 nan 8.310 nan 0.000 0.462 125 L N 2.180 123.495 121.223 0.153 0.000 2.042 125 L HA -0.127 4.213 4.340 0.000 0.000 0.210 125 L C 2.059 179.114 176.870 0.307 0.000 1.076 125 L CA 1.778 56.786 54.840 0.280 0.000 0.749 125 L CB -1.147 41.091 42.059 0.297 0.000 0.893 125 L HN 0.302 nan 8.230 nan 0.000 0.432 126 D N -0.960 119.588 120.400 0.246 0.000 2.117 126 D HA -0.206 4.434 4.640 0.000 0.000 0.197 126 D C 2.079 178.456 176.300 0.130 0.000 0.987 126 D CA 1.339 55.459 54.000 0.201 0.000 0.829 126 D CB 0.143 41.057 40.800 0.190 0.000 0.961 126 D HN 0.275 nan 8.370 nan 0.000 0.460 127 K N -0.645 119.825 120.400 0.117 0.000 2.097 127 K HA -0.112 4.208 4.320 0.000 0.000 0.205 127 K C 2.021 178.685 176.600 0.106 0.000 1.050 127 K CA 0.853 57.188 56.287 0.081 0.000 0.938 127 K CB -0.348 32.191 32.500 0.066 0.000 0.718 127 K HN 0.208 nan 8.250 nan 0.000 0.442 128 F N 2.241 122.189 119.950 -0.003 0.000 2.069 128 F HA -0.167 4.360 4.527 0.000 0.000 0.298 128 F C 1.757 177.537 175.800 -0.034 0.000 1.113 128 F CA 1.360 59.343 58.000 -0.030 0.000 1.214 128 F CB -0.501 38.480 39.000 -0.033 0.000 0.978 128 F HN -0.136 nan 8.300 nan 0.000 0.474 129 L N -0.476 120.607 121.223 -0.233 0.000 2.083 129 L HA -0.236 4.104 4.340 0.000 0.000 0.209 129 L C 2.581 179.316 176.870 -0.225 0.000 1.083 129 L CA 1.479 56.117 54.840 -0.337 0.000 0.752 129 L CB -0.915 41.099 42.059 -0.076 0.000 0.899 129 L HN 0.132 nan 8.230 nan 0.000 0.433 130 S N -0.813 114.822 115.700 -0.110 0.000 2.368 130 S HA -0.168 4.302 4.470 0.000 0.000 0.225 130 S C 2.209 176.723 174.600 -0.143 0.000 1.030 130 S CA 1.508 59.653 58.200 -0.092 0.000 0.999 130 S CB -0.088 63.089 63.200 -0.038 0.000 0.844 130 S HN 0.365 nan 8.310 nan 0.000 0.459 131 S N 1.073 116.686 115.700 -0.144 0.000 2.356 131 S HA -0.065 4.405 4.470 0.000 0.000 0.223 131 S C 2.044 176.513 174.600 -0.218 0.000 1.032 131 S CA 1.116 59.230 58.200 -0.144 0.000 1.005 131 S CB -0.423 62.733 63.200 -0.073 0.000 0.867 131 S HN 0.325 nan 8.310 nan 0.000 0.449 132 V N 1.740 121.461 119.914 -0.323 0.000 2.343 132 V HA -0.166 3.954 4.120 0.000 0.000 0.247 132 V C 2.413 178.299 176.094 -0.346 0.000 1.051 132 V CA 1.876 63.966 62.300 -0.350 0.000 1.036 132 V CB -0.892 30.624 31.823 -0.513 0.000 0.654 132 V HN 0.421 nan 8.190 nan 0.000 0.451 133 S N -0.318 115.172 115.700 -0.350 0.000 2.368 133 S HA -0.196 4.274 4.470 0.000 0.000 0.225 133 S C 2.073 176.345 174.600 -0.546 0.000 1.030 133 S CA 1.919 59.809 58.200 -0.517 0.000 0.999 133 S CB -0.411 62.615 63.200 -0.290 0.000 0.844 133 S HN 0.698 nan 8.310 nan 0.000 0.459 134 T N 1.963 116.321 114.554 -0.326 0.000 2.788 134 T HA -0.033 4.317 4.350 0.000 0.000 0.268 134 T C 1.901 176.458 174.700 -0.238 0.000 1.044 134 T CA 1.043 62.993 62.100 -0.250 0.000 1.139 134 T CB -0.328 68.437 68.868 -0.172 0.000 0.867 134 T HN 0.201 nan 8.240 nan 0.000 0.454 135 V N 1.389 121.158 119.914 -0.242 0.000 2.427 135 V HA -0.014 4.106 4.120 0.000 0.000 0.248 135 V C 2.285 178.316 176.094 -0.105 0.000 1.051 135 V CA 1.268 63.463 62.300 -0.175 0.000 1.048 135 V CB -0.557 31.169 31.823 -0.161 0.000 0.666 135 V HN 0.458 nan 8.190 nan 0.000 0.456 136 L N 0.608 121.662 121.223 -0.282 0.000 2.552 136 L HA -0.026 4.314 4.340 0.000 0.000 0.227 136 L C 2.178 178.883 176.870 -0.275 0.000 1.146 136 L CA 1.465 56.126 54.840 -0.300 0.000 0.858 136 L CB -0.517 41.251 42.059 -0.485 0.000 0.969 136 L HN 0.583 nan 8.230 nan 0.000 0.451 137 T N -6.320 108.049 114.554 -0.309 0.000 3.010 137 T HA 0.155 4.505 4.350 0.000 0.000 0.257 137 T C 0.765 175.465 174.700 -0.000 0.000 1.020 137 T CA -0.251 61.755 62.100 -0.157 0.000 0.938 137 T CB 0.290 69.016 68.868 -0.238 0.000 1.049 137 T HN -0.018 nan 8.240 nan 0.000 0.522 138 S N 2.163 117.892 115.700 0.048 0.000 2.499 138 S HA 0.379 4.849 4.470 0.000 0.000 0.279 138 S C -0.171 174.625 174.600 0.327 0.000 1.219 138 S CA -0.793 57.510 58.200 0.172 0.000 1.062 138 S CB 0.905 64.187 63.200 0.136 0.000 0.978 138 S HN 0.364 nan 8.310 nan 0.000 0.489 139 K N 3.194 123.767 120.400 0.288 0.000 2.229 139 K HA 0.153 4.473 4.320 0.000 0.000 0.247 139 K C -0.708 176.045 176.600 0.255 0.000 1.117 139 K CA -0.239 56.281 56.287 0.388 0.000 1.036 139 K CB -0.150 32.468 32.500 0.197 0.000 1.654 139 K HN 0.755 nan 8.250 nan 0.000 0.405 140 Y N -0.230 120.149 120.300 0.131 0.000 2.801 140 Y HA 0.344 4.894 4.550 0.000 0.000 0.318 140 Y C -0.003 175.939 175.900 0.070 0.000 1.073 140 Y CA -1.666 56.473 58.100 0.064 0.000 1.360 140 Y CB -0.496 37.978 38.460 0.023 0.000 1.220 140 Y HN 0.106 nan 8.280 nan 0.000 0.536 141 R N 0.000 120.459 120.500 -0.068 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 141 R CB 0.000 30.303 30.300 0.005 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535