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 1xf5_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.044 176.000 0.073 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 1 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 2 I N 1.920 122.532 120.570 0.071 0.000 2.436 2 I HA 0.165 4.336 4.170 0.000 0.000 0.289 2 I C 0.152 176.321 176.117 0.087 0.000 1.083 2 I CA 0.379 61.740 61.300 0.102 0.000 1.372 2 I CB 0.310 38.314 38.000 0.006 0.000 1.408 2 I HN 0.388 nan 8.210 nan 0.000 0.516 3 Q N 5.923 125.805 119.800 0.137 0.000 2.456 3 Q HA 0.658 4.998 4.340 0.000 0.000 0.284 3 Q C -1.587 174.490 176.000 0.128 0.000 1.061 3 Q CA -1.082 54.783 55.803 0.103 0.000 0.799 3 Q CB 3.019 31.801 28.738 0.073 0.000 1.445 3 Q HN 0.330 nan 8.270 nan 0.000 0.411 4 L N 1.460 122.737 121.223 0.090 0.000 2.415 4 L HA 0.419 4.759 4.340 0.000 0.000 0.268 4 L C -1.246 175.656 176.870 0.052 0.000 0.984 4 L CA -0.402 54.481 54.840 0.072 0.000 0.853 4 L CB 1.969 44.058 42.059 0.050 0.000 1.215 4 L HN 0.429 nan 8.230 nan 0.000 0.419 5 V N 3.839 123.771 119.914 0.031 0.000 2.370 5 V HA 0.487 4.607 4.120 0.000 0.000 0.279 5 V C 0.140 176.248 176.094 0.023 0.000 1.029 5 V CA -0.691 61.625 62.300 0.027 0.000 0.870 5 V CB 1.396 33.227 31.823 0.014 0.000 0.984 5 V HN 0.673 nan 8.190 nan 0.000 0.451 6 Q N 2.060 121.885 119.800 0.042 0.000 2.215 6 Q HA 0.520 4.860 4.340 0.000 0.000 0.256 6 Q C 0.258 176.291 176.000 0.054 0.000 0.972 6 Q CA -0.589 55.250 55.803 0.061 0.000 0.889 6 Q CB 2.099 30.888 28.738 0.084 0.000 1.281 6 Q HN 0.890 nan 8.270 nan 0.000 0.456 7 S N -0.014 115.729 115.700 0.072 0.000 2.606 7 S HA 0.346 4.816 4.470 0.000 0.000 0.257 7 S C 0.596 175.221 174.600 0.041 0.000 1.327 7 S CA -0.483 57.752 58.200 0.058 0.000 0.984 7 S CB 0.359 63.606 63.200 0.079 0.000 0.941 7 S HN 0.715 nan 8.310 nan 0.000 0.576 8 G N 0.328 109.142 108.800 0.023 0.000 2.588 8 G HA2 0.491 4.451 3.960 0.000 0.000 0.278 8 G HA3 0.491 4.451 3.960 0.000 0.000 0.278 8 G C -2.535 172.367 174.900 0.003 0.000 1.307 8 G CA -1.480 43.622 45.100 0.003 0.000 1.016 8 G HN 0.681 nan 8.290 nan 0.000 0.503 9 P HA 0.252 nan 4.420 nan 0.000 0.275 9 P C -0.823 176.465 177.300 -0.020 0.000 1.227 9 P CA 0.058 63.146 63.100 -0.020 0.000 0.781 9 P CB 1.535 33.206 31.700 -0.049 0.000 0.906 10 E N 1.696 121.897 120.200 0.002 0.000 2.238 10 E HA 0.421 4.771 4.350 0.000 0.000 0.267 10 E C -0.892 175.717 176.600 0.015 0.000 0.887 10 E CA -0.924 55.480 56.400 0.007 0.000 0.769 10 E CB 2.437 32.148 29.700 0.019 0.000 1.187 10 E HN 0.420 nan 8.360 nan 0.000 0.416 11 L N 3.165 124.401 121.223 0.021 0.000 2.353 11 L HA 0.365 4.705 4.340 0.000 0.000 0.270 11 L C -1.158 175.756 176.870 0.072 0.000 1.003 11 L CA -0.540 54.333 54.840 0.054 0.000 0.862 11 L CB 0.550 42.646 42.059 0.063 0.000 1.221 11 L HN 0.215 nan 8.230 nan 0.000 0.430 12 K N 4.164 124.609 120.400 0.075 0.000 2.208 12 K HA 0.513 4.833 4.320 0.000 0.000 0.247 12 K C -0.654 175.989 176.600 0.071 0.000 0.953 12 K CA -0.754 55.568 56.287 0.059 0.000 0.837 12 K CB 2.552 35.072 32.500 0.033 0.000 1.131 12 K HN 0.507 nan 8.250 nan 0.000 0.431 13 K N 1.932 122.363 120.400 0.051 0.000 2.118 13 K HA 0.298 4.618 4.320 0.000 0.000 0.264 13 K C -2.342 174.275 176.600 0.028 0.000 1.000 13 K CA -1.754 54.560 56.287 0.045 0.000 0.929 13 K CB 0.354 32.872 32.500 0.030 0.000 1.021 13 K HN 0.198 nan 8.250 nan 0.000 0.463 14 P HA -0.074 nan 4.420 nan 0.000 0.265 14 P C 0.455 177.752 177.300 -0.005 0.000 1.193 14 P CA 0.907 64.014 63.100 0.013 0.000 0.765 14 P CB 0.470 32.178 31.700 0.014 0.000 0.823 15 G N 1.336 110.124 108.800 -0.020 0.000 2.176 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 15 G C 0.186 175.061 174.900 -0.041 0.000 0.979 15 G CA -0.151 44.928 45.100 -0.034 0.000 0.641 15 G HN 0.533 nan 8.290 nan 0.000 0.530 16 E N -0.215 119.965 120.200 -0.033 0.000 2.561 16 E HA 0.645 4.995 4.350 0.000 0.000 0.254 16 E C -0.146 176.419 176.600 -0.058 0.000 1.213 16 E CA -0.230 56.148 56.400 -0.038 0.000 0.995 16 E CB 0.817 30.505 29.700 -0.019 0.000 1.233 16 E HN 0.097 nan 8.360 nan 0.000 0.556 17 T N 0.471 114.989 114.554 -0.060 0.000 2.885 17 T HA 0.475 4.825 4.350 0.000 0.000 0.285 17 T C -1.321 173.338 174.700 -0.068 0.000 1.019 17 T CA -0.565 61.487 62.100 -0.080 0.000 1.010 17 T CB 1.594 70.410 68.868 -0.085 0.000 1.022 17 T HN 0.146 nan 8.240 nan 0.000 0.466 18 V N 2.685 122.549 119.914 -0.084 0.000 2.841 18 V HA 0.784 4.905 4.120 0.000 0.000 0.310 18 V C -1.411 174.634 176.094 -0.082 0.000 1.090 18 V CA -0.763 61.496 62.300 -0.068 0.000 0.930 18 V CB 2.017 33.804 31.823 -0.060 0.000 1.014 18 V HN 0.817 nan 8.190 nan 0.000 0.425 19 K N 6.610 126.980 120.400 -0.050 0.000 2.578 19 K HA 0.628 4.948 4.320 0.000 0.000 0.250 19 K C -1.231 175.397 176.600 0.047 0.000 0.955 19 K CA -0.632 55.638 56.287 -0.028 0.000 0.825 19 K CB 1.577 34.044 32.500 -0.054 0.000 1.151 19 K HN 0.778 nan 8.250 nan 0.000 0.432 20 I N 0.662 121.276 120.570 0.072 0.000 2.530 20 I HA 0.547 4.717 4.170 0.000 0.000 0.297 20 I C -0.244 176.041 176.117 0.280 0.000 1.011 20 I CA -0.692 60.695 61.300 0.145 0.000 1.107 20 I CB 2.121 40.178 38.000 0.094 0.000 1.285 20 I HN 0.506 nan 8.210 nan 0.000 0.436 21 S N 4.115 119.961 115.700 0.244 0.000 2.651 21 S HA 0.616 5.086 4.470 0.000 0.000 0.291 21 S C -0.489 174.162 174.600 0.085 0.000 1.141 21 S CA -0.724 57.517 58.200 0.068 0.000 1.027 21 S CB 1.684 64.870 63.200 -0.022 0.000 1.043 21 S HN 0.917 nan 8.310 nan 0.000 0.530 22 c N 2.902 121.491 118.600 -0.018 0.000 2.534 22 c HA 0.572 5.142 4.570 0.000 0.000 0.309 22 c C -0.350 173.675 174.090 -0.110 0.000 1.072 22 c CA -0.658 55.654 56.329 -0.029 0.000 1.441 22 c CB -0.744 41.701 42.510 -0.109 0.000 1.906 22 c HN 1.054 nan 8.230 nan 0.000 0.429 23 K N 4.546 124.886 120.400 -0.099 0.000 2.262 23 K HA 0.664 4.984 4.320 0.000 0.000 0.282 23 K C 0.213 176.767 176.600 -0.077 0.000 1.066 23 K CA -0.037 56.165 56.287 -0.143 0.000 0.901 23 K CB 0.963 33.391 32.500 -0.120 0.000 1.089 23 K HN 0.836 nan 8.250 nan 0.000 0.476 24 A N 2.960 125.721 122.820 -0.099 0.000 2.302 24 A HA 0.572 4.892 4.320 0.000 0.000 0.285 24 A C -0.617 176.922 177.584 -0.074 0.000 1.105 24 A CA -0.345 51.709 52.037 0.028 0.000 0.816 24 A CB 0.723 19.838 19.000 0.191 0.000 1.067 24 A HN 0.857 nan 8.150 nan 0.000 0.489 25 S N -0.720 114.988 115.700 0.014 0.000 2.588 25 S HA 0.669 5.139 4.470 0.000 0.000 0.269 25 S C 0.358 175.024 174.600 0.110 0.000 1.157 25 S CA 0.235 58.428 58.200 -0.010 0.000 0.824 25 S CB 0.948 64.149 63.200 0.001 0.000 1.126 25 S HN 2.635 nan 8.310 nan 0.000 0.464 26 G N -0.013 108.837 108.800 0.083 0.000 2.176 26 G HA2 -0.120 3.840 3.960 0.000 0.000 0.253 26 G HA3 -0.120 3.840 3.960 0.000 0.000 0.253 26 G C -0.233 174.820 174.900 0.255 0.000 0.979 26 G CA 1.128 46.318 45.100 0.150 0.000 0.641 26 G HN 2.216 nan 8.290 nan 0.000 0.530 27 Y N -1.750 118.606 120.300 0.093 0.000 2.689 27 Y HA 0.660 5.210 4.550 0.000 0.000 0.333 27 Y C -0.016 175.990 175.900 0.178 0.000 1.208 27 Y CA -0.916 57.270 58.100 0.144 0.000 1.055 27 Y CB 0.332 38.897 38.460 0.174 0.000 1.304 27 Y HN 0.596 nan 8.280 nan 0.000 0.455 28 T N 0.438 115.090 114.554 0.164 0.000 2.776 28 T HA 0.121 4.471 4.350 0.000 0.000 0.292 28 T C 0.619 175.321 174.700 0.004 0.000 0.921 28 T CA -0.347 61.771 62.100 0.030 0.000 1.038 28 T CB -0.207 68.695 68.868 0.056 0.000 0.910 28 T HN 0.699 nan 8.240 nan 0.000 0.536 29 F N 4.237 123.976 119.950 -0.351 0.000 2.106 29 F HA -0.232 4.295 4.527 0.000 0.000 0.299 29 F C 2.124 177.938 175.800 0.025 0.000 1.082 29 F CA 2.305 60.154 58.000 -0.251 0.000 1.244 29 F CB -0.861 38.014 39.000 -0.207 0.000 0.997 29 F HN 0.631 nan 8.300 nan 0.000 0.486 30 T N -1.459 113.064 114.554 -0.053 0.000 3.160 30 T HA -0.044 4.306 4.350 0.000 0.000 0.257 30 T C 1.116 175.719 174.700 -0.162 0.000 1.147 30 T CA 0.816 62.833 62.100 -0.138 0.000 1.064 30 T CB -0.260 68.599 68.868 -0.015 0.000 0.949 30 T HN 0.277 nan 8.240 nan 0.000 0.526 31 D N 0.285 120.555 120.400 -0.216 0.000 2.346 31 D HA 0.194 4.834 4.640 0.000 0.000 0.206 31 D C -0.300 175.562 176.300 -0.730 0.000 1.001 31 D CA 0.348 54.046 54.000 -0.504 0.000 0.871 31 D CB 0.285 40.642 40.800 -0.739 0.000 0.943 31 D HN 0.380 nan 8.370 nan 0.000 0.518 32 F N 0.589 120.553 119.950 0.023 0.000 2.540 32 F HA 0.255 4.782 4.527 0.000 0.000 0.317 32 F C 0.528 176.342 175.800 0.022 0.000 1.104 32 F CA -1.475 56.529 58.000 0.007 0.000 0.913 32 F CB 1.367 40.345 39.000 -0.037 0.000 1.170 32 F HN -0.353 nan 8.300 nan 0.000 0.450 33 S N 2.063 117.944 115.700 0.302 0.000 2.549 33 S HA 0.416 4.886 4.470 0.000 0.000 0.283 33 S C -0.401 174.428 174.600 0.381 0.000 1.320 33 S CA -0.653 57.764 58.200 0.362 0.000 1.058 33 S CB 0.854 64.320 63.200 0.443 0.000 0.882 33 S HN 0.625 nan 8.310 nan 0.000 0.498 34 M N 3.740 123.503 119.600 0.272 0.000 2.129 34 M HA 0.384 4.864 4.480 0.000 0.000 0.348 34 M C -0.634 175.737 176.300 0.118 0.000 1.116 34 M CA -0.061 55.312 55.300 0.120 0.000 1.022 34 M CB 0.433 33.018 32.600 -0.026 0.000 1.599 34 M HN 0.836 nan 8.290 nan 0.000 0.449 35 H N 2.421 121.350 119.070 -0.236 0.000 2.630 35 H HA 0.510 5.066 4.556 0.000 0.000 0.343 35 H C -1.430 173.513 175.328 -0.642 0.000 1.232 35 H CA -0.799 55.105 56.048 -0.240 0.000 1.294 35 H CB 1.343 31.159 29.762 0.090 0.000 1.746 35 H HN 0.665 nan 8.280 nan 0.000 0.593 36 W N 0.435 121.541 121.300 -0.323 0.000 2.883 36 W HA 0.490 5.150 4.660 0.000 0.000 0.335 36 W C -1.228 175.163 176.519 -0.214 0.000 1.083 36 W CA -0.489 56.679 57.345 -0.294 0.000 1.233 36 W CB 1.758 30.971 29.460 -0.412 0.000 1.412 36 W HN 0.155 nan 8.180 nan 0.000 0.490 37 V N 4.139 124.178 119.914 0.208 0.000 2.760 37 V HA 0.445 4.565 4.120 0.000 0.000 0.309 37 V C -0.428 175.857 176.094 0.318 0.000 1.077 37 V CA -0.990 61.446 62.300 0.225 0.000 0.910 37 V CB 1.704 33.691 31.823 0.272 0.000 1.008 37 V HN 0.602 nan 8.190 nan 0.000 0.424 38 N N 3.661 122.451 118.700 0.150 0.000 2.402 38 N HA 0.568 5.309 4.740 0.000 0.000 0.294 38 N C -1.081 174.479 175.510 0.084 0.000 1.203 38 N CA -0.875 52.162 53.050 -0.022 0.000 0.838 38 N CB 2.837 41.156 38.487 -0.280 0.000 1.306 38 N HN 0.709 nan 8.380 nan 0.000 0.510 39 Q N 0.037 119.834 119.800 -0.004 0.000 2.334 39 Q HA 0.525 4.866 4.340 0.000 0.000 0.249 39 Q C -1.429 174.574 176.000 0.005 0.000 0.909 39 Q CA -0.598 55.253 55.803 0.079 0.000 0.823 39 Q CB 1.761 30.632 28.738 0.221 0.000 1.353 39 Q HN 0.859 nan 8.270 nan 0.000 0.433 40 A N 4.229 127.067 122.820 0.029 0.000 2.332 40 A HA 0.554 4.874 4.320 0.000 0.000 0.258 40 A C -2.305 175.307 177.584 0.046 0.000 1.087 40 A CA -1.139 50.918 52.037 0.033 0.000 0.802 40 A CB -0.130 18.906 19.000 0.060 0.000 1.042 40 A HN 0.509 nan 8.150 nan 0.000 0.489 41 P HA 0.089 nan 4.420 nan 0.000 0.255 41 P C 0.884 178.217 177.300 0.055 0.000 1.161 41 P CA 2.208 65.340 63.100 0.053 0.000 0.768 41 P CB 0.048 31.786 31.700 0.064 0.000 0.746 42 G N 3.206 112.037 108.800 0.052 0.000 2.341 42 G HA2 -0.287 3.674 3.960 0.000 0.000 0.292 42 G HA3 -0.287 3.674 3.960 0.000 0.000 0.292 42 G C 0.803 175.732 174.900 0.048 0.000 1.021 42 G CA 0.044 45.172 45.100 0.047 0.000 0.905 42 G HN 0.504 nan 8.290 nan 0.000 0.508 43 K N -0.314 120.119 120.400 0.055 0.000 2.438 43 K HA 0.429 4.749 4.320 0.000 0.000 0.206 43 K C 1.186 177.824 176.600 0.064 0.000 1.081 43 K CA 0.550 56.872 56.287 0.058 0.000 1.053 43 K CB 0.797 33.336 32.500 0.064 0.000 0.908 43 K HN 1.693 nan 8.250 nan 0.000 0.556 44 G N 1.568 110.405 108.800 0.062 0.000 2.712 44 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 44 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 44 G C -0.700 174.255 174.900 0.093 0.000 1.321 44 G CA -0.917 44.221 45.100 0.064 0.000 0.813 44 G HN 0.080 nan 8.290 nan 0.000 0.599 45 L N 1.421 122.701 121.223 0.094 0.000 2.371 45 L HA 0.531 4.871 4.340 0.000 0.000 0.272 45 L C 0.749 177.732 176.870 0.188 0.000 1.124 45 L CA -0.784 54.140 54.840 0.140 0.000 0.816 45 L CB 1.186 43.318 42.059 0.122 0.000 1.129 45 L HN 0.709 nan 8.230 nan 0.000 0.448 46 N N 1.969 120.804 118.700 0.224 0.000 2.371 46 N HA 0.125 4.865 4.740 0.000 0.000 0.291 46 N C -1.647 174.039 175.510 0.294 0.000 1.053 46 N CA -0.578 52.637 53.050 0.275 0.000 0.870 46 N CB 1.750 40.412 38.487 0.291 0.000 1.503 46 N HN 0.545 nan 8.380 nan 0.000 0.485 47 W N 5.658 127.048 121.300 0.150 0.000 2.303 47 W HA 0.246 4.906 4.660 0.000 0.000 0.318 47 W C 0.790 177.329 176.519 0.034 0.000 1.362 47 W CA -0.104 57.311 57.345 0.117 0.000 1.234 47 W CB 0.561 30.130 29.460 0.182 0.000 1.248 47 W HN 0.602 nan 8.180 nan 0.000 0.546 48 M N 5.002 124.240 119.600 -0.604 0.000 2.516 48 M HA 0.294 4.774 4.480 0.000 0.000 0.259 48 M C 1.081 176.957 176.300 -0.706 0.000 1.146 48 M CA 1.029 55.802 55.300 -0.879 0.000 1.122 48 M CB -0.019 32.030 32.600 -0.918 0.000 1.341 48 M HN 0.620 nan 8.290 nan 0.000 0.478 49 G N 0.150 108.087 108.800 -1.439 0.000 2.334 49 G HA2 0.050 4.010 3.960 0.000 0.000 0.315 49 G HA3 0.050 4.010 3.960 0.000 0.000 0.315 49 G C -2.319 172.286 174.900 -0.491 0.000 1.284 49 G CA -0.650 43.762 45.100 -1.148 0.000 0.985 49 G HN 0.358 nan 8.290 nan 0.000 0.504 50 W N -1.646 119.387 121.300 -0.444 0.000 3.038 50 W HA 0.814 5.474 4.660 0.000 0.000 0.347 50 W C -1.473 174.924 176.519 -0.203 0.000 1.219 50 W CA -1.054 55.997 57.345 -0.490 0.000 1.142 50 W CB 1.138 30.059 29.460 -0.898 0.000 1.484 50 W HN 1.223 nan 8.180 nan 0.000 0.586 51 V N 3.090 122.993 119.914 -0.018 0.000 2.525 51 V HA 0.282 4.402 4.120 0.000 0.000 0.299 51 V C -0.431 175.693 176.094 0.050 0.000 1.034 51 V CA -0.732 61.525 62.300 -0.073 0.000 0.863 51 V CB 1.345 33.220 31.823 0.088 0.000 0.999 51 V HN 0.603 nan 8.190 nan 0.000 0.423 52 N N 4.017 122.658 118.700 -0.098 0.000 2.452 52 N HA 0.023 4.763 4.740 0.000 0.000 0.266 52 N C 1.166 176.703 175.510 0.045 0.000 1.209 52 N CA 0.822 53.930 53.050 0.097 0.000 0.929 52 N CB 1.763 40.249 38.487 -0.002 0.000 1.063 52 N HN 0.900 nan 8.380 nan 0.000 0.472 53 T N 0.361 114.923 114.554 0.014 0.000 3.118 53 T HA -0.069 4.281 4.350 0.000 0.000 0.260 53 T C 1.186 175.854 174.700 -0.054 0.000 1.139 53 T CA 0.806 62.835 62.100 -0.118 0.000 1.085 53 T CB 0.019 68.609 68.868 -0.463 0.000 0.934 53 T HN 0.761 nan 8.240 nan 0.000 0.518 54 E N 1.440 121.635 120.200 -0.008 0.000 2.330 54 E HA -0.050 4.300 4.350 0.000 0.000 0.200 54 E C 2.021 178.636 176.600 0.024 0.000 0.922 54 E CA 0.847 57.251 56.400 0.007 0.000 0.935 54 E CB -0.181 29.517 29.700 -0.003 0.000 0.917 54 E HN 0.531 nan 8.360 nan 0.000 0.491 55 T N -3.042 111.526 114.554 0.022 0.000 3.037 55 T HA 0.302 4.652 4.350 0.000 0.000 0.251 55 T C 1.608 176.317 174.700 0.014 0.000 1.079 55 T CA 0.726 62.836 62.100 0.016 0.000 1.067 55 T CB 0.374 69.247 68.868 0.008 0.000 0.948 55 T HN 0.398 nan 8.240 nan 0.000 0.496 56 G N 1.439 110.251 108.800 0.019 0.000 2.155 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 56 G C -0.176 174.719 174.900 -0.008 0.000 0.983 56 G CA 0.365 45.486 45.100 0.035 0.000 0.676 56 G HN 0.834 nan 8.290 nan 0.000 0.528 57 E N 1.691 121.849 120.200 -0.070 0.000 2.257 57 E HA 0.363 4.713 4.350 0.000 0.000 0.278 57 E C -1.972 174.466 176.600 -0.271 0.000 1.049 57 E CA -1.783 54.534 56.400 -0.137 0.000 0.876 57 E CB 1.183 30.792 29.700 -0.151 0.000 1.035 57 E HN 0.289 nan 8.360 nan 0.000 0.419 58 P HA 0.222 nan 4.420 nan 0.000 0.284 58 P C -1.154 175.798 177.300 -0.580 0.000 1.258 58 P CA -0.555 62.319 63.100 -0.377 0.000 0.824 58 P CB 1.571 33.116 31.700 -0.258 0.000 1.038 59 T N 1.872 115.939 114.554 -0.811 0.000 2.937 59 T HA 0.428 4.778 4.350 0.000 0.000 0.297 59 T C -0.936 173.419 174.700 -0.575 0.000 0.991 59 T CA -0.163 61.568 62.100 -0.616 0.000 0.990 59 T CB 0.293 68.742 68.868 -0.698 0.000 0.991 59 T HN 0.175 nan 8.240 nan 0.000 0.440 60 Y N 1.190 121.413 120.300 -0.129 0.000 2.420 60 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 60 Y C 0.639 176.539 175.900 -0.000 0.000 1.094 60 Y CA -1.253 56.770 58.100 -0.128 0.000 1.126 60 Y CB 1.141 39.488 38.460 -0.188 0.000 1.217 60 Y HN 0.784 nan 8.280 nan 0.000 0.462 61 A N 1.893 124.807 122.820 0.157 0.000 2.388 61 A HA 0.132 4.452 4.320 0.000 0.000 0.257 61 A C 0.929 178.682 177.584 0.282 0.000 1.095 61 A CA -0.467 51.733 52.037 0.272 0.000 0.791 61 A CB 0.147 19.343 19.000 0.327 0.000 1.029 61 A HN 0.931 nan 8.150 nan 0.000 0.489 62 D N 1.731 122.267 120.400 0.226 0.000 2.192 62 D HA -0.224 4.416 4.640 0.000 0.000 0.189 62 D C 1.007 177.365 176.300 0.097 0.000 1.007 62 D CA 2.432 56.519 54.000 0.146 0.000 0.859 62 D CB -0.318 40.553 40.800 0.119 0.000 0.936 62 D HN 0.787 nan 8.370 nan 0.000 0.447 63 D N -1.176 119.268 120.400 0.072 0.000 2.315 63 D HA -0.147 4.493 4.640 0.000 0.000 0.211 63 D C 0.842 176.881 176.300 -0.436 0.000 0.977 63 D CA 0.635 54.534 54.000 -0.168 0.000 0.894 63 D CB -0.106 40.546 40.800 -0.246 0.000 0.910 63 D HN 0.262 nan 8.370 nan 0.000 0.490 64 F N -0.007 119.949 119.950 0.009 0.000 2.698 64 F HA 0.276 4.803 4.527 0.000 0.000 0.304 64 F C 0.365 176.211 175.800 0.078 0.000 1.108 64 F CA -0.472 57.513 58.000 -0.026 0.000 1.263 64 F CB 0.326 39.089 39.000 -0.396 0.000 1.013 64 F HN -0.406 nan 8.300 nan 0.000 0.532 65 K N 1.026 121.490 120.400 0.106 0.000 2.316 65 K HA 0.522 4.842 4.320 0.000 0.000 0.289 65 K C 0.749 177.303 176.600 -0.076 0.000 1.070 65 K CA 0.481 56.733 56.287 -0.059 0.000 0.928 65 K CB 0.823 33.315 32.500 -0.015 0.000 1.039 65 K HN 0.409 nan 8.250 nan 0.000 0.480 66 G N 2.919 111.606 108.800 -0.188 0.000 1.828 66 G HA2 -0.203 3.757 3.960 0.000 0.000 0.128 66 G HA3 -0.203 3.757 3.960 0.000 0.000 0.128 66 G C 0.543 175.299 174.900 -0.240 0.000 2.299 66 G CA -0.686 44.312 45.100 -0.171 0.000 1.389 66 G HN 0.543 nan 8.290 nan 0.000 0.437 67 R N 0.157 120.480 120.500 -0.296 0.000 2.299 67 R HA 0.324 4.664 4.340 0.000 0.000 0.197 67 R C 0.018 175.940 176.300 -0.630 0.000 0.971 67 R CA 0.322 56.133 56.100 -0.482 0.000 1.030 67 R CB -0.001 29.930 30.300 -0.613 0.000 0.932 67 R HN 0.256 nan 8.270 nan 0.000 0.477 68 F N 0.749 120.559 119.950 -0.234 0.000 2.399 68 F HA 0.523 5.050 4.527 0.000 0.000 0.334 68 F C 0.330 175.863 175.800 -0.445 0.000 1.097 68 F CA -1.036 56.813 58.000 -0.252 0.000 1.076 68 F CB 1.496 40.430 39.000 -0.109 0.000 1.162 68 F HN -0.143 nan 8.300 nan 0.000 0.495 69 A N 3.852 126.611 122.820 -0.101 0.000 2.427 69 A HA 0.731 5.051 4.320 0.000 0.000 0.298 69 A C -1.445 176.223 177.584 0.140 0.000 1.036 69 A CA -0.570 51.427 52.037 -0.066 0.000 0.701 69 A CB 0.625 19.581 19.000 -0.074 0.000 1.250 69 A HN 0.679 nan 8.150 nan 0.000 0.412 70 F N 2.190 122.264 119.950 0.206 0.000 2.421 70 F HA 0.627 5.154 4.527 0.000 0.000 0.337 70 F C 1.015 176.882 175.800 0.112 0.000 1.105 70 F CA -0.310 57.723 58.000 0.055 0.000 1.049 70 F CB 2.259 41.234 39.000 -0.041 0.000 1.139 70 F HN 0.737 nan 8.300 nan 0.000 0.479 71 S N 3.391 119.314 115.700 0.372 0.000 2.638 71 S HA 0.865 5.335 4.470 0.000 0.000 0.274 71 S C -1.279 173.559 174.600 0.397 0.000 1.157 71 S CA -0.887 57.498 58.200 0.309 0.000 0.826 71 S CB 2.197 65.531 63.200 0.223 0.000 1.139 71 S HN 0.565 nan 8.310 nan 0.000 0.474 72 L N 0.096 121.528 121.223 0.348 0.000 2.183 72 L HA 0.789 5.129 4.340 0.000 0.000 0.253 72 L C -0.474 176.600 176.870 0.341 0.000 1.048 72 L CA -0.790 54.267 54.840 0.362 0.000 0.890 72 L CB 1.752 44.006 42.059 0.324 0.000 1.476 72 L HN 1.012 nan 8.230 nan 0.000 0.455 73 E N -1.194 119.150 120.200 0.239 0.000 3.152 73 E HA 0.097 4.447 4.350 0.000 0.000 0.320 73 E C -0.156 176.464 176.600 0.034 0.000 1.108 73 E CA 0.014 56.509 56.400 0.159 0.000 1.032 73 E CB 0.422 30.261 29.700 0.233 0.000 1.351 73 E HN 0.630 nan 8.360 nan 0.000 0.391 74 T N -0.382 114.244 114.554 0.120 0.000 2.680 74 T HA -0.292 4.058 4.350 0.000 0.000 0.268 74 T C 1.895 176.598 174.700 0.005 0.000 1.033 74 T CA 2.259 64.442 62.100 0.138 0.000 1.152 74 T CB -0.290 68.697 68.868 0.199 0.000 0.859 74 T HN 0.526 nan 8.240 nan 0.000 0.452 75 S N 1.702 117.408 115.700 0.010 0.000 2.400 75 S HA -0.015 4.456 4.470 0.000 0.000 0.232 75 S C 2.061 176.623 174.600 -0.064 0.000 1.025 75 S CA 0.970 59.163 58.200 -0.012 0.000 0.993 75 S CB -0.400 62.803 63.200 0.005 0.000 0.808 75 S HN 0.586 nan 8.310 nan 0.000 0.478 76 A N 0.211 122.967 122.820 -0.108 0.000 2.387 76 A HA 0.627 4.947 4.320 0.000 0.000 0.234 76 A C 1.039 178.425 177.584 -0.330 0.000 1.253 76 A CA 0.278 52.222 52.037 -0.156 0.000 0.894 76 A CB -0.380 18.564 19.000 -0.092 0.000 0.963 76 A HN 0.621 nan 8.150 nan 0.000 0.508 77 S N 0.178 115.566 115.700 -0.521 0.000 3.614 77 S HA -0.132 4.338 4.470 0.000 0.000 0.360 77 S C 0.179 173.987 174.600 -1.321 0.000 1.023 77 S CA 1.122 58.652 58.200 -1.116 0.000 1.114 77 S CB -1.861 61.003 63.200 -0.560 0.000 0.907 77 S HN 0.743 nan 8.310 nan 0.000 0.470 78 T N 1.255 115.195 114.554 -1.022 0.000 2.863 78 T HA 0.742 5.092 4.350 0.000 0.000 0.285 78 T C -0.010 174.438 174.700 -0.420 0.000 1.009 78 T CA 0.039 61.752 62.100 -0.646 0.000 0.989 78 T CB 1.946 70.514 68.868 -0.500 0.000 1.004 78 T HN 0.525 nan 8.240 nan 0.000 0.455 79 A N 2.433 125.135 122.820 -0.197 0.000 2.340 79 A HA 0.853 5.173 4.320 0.000 0.000 0.331 79 A C -1.613 175.975 177.584 0.006 0.000 1.140 79 A CA -0.600 51.516 52.037 0.132 0.000 0.801 79 A CB 0.697 19.892 19.000 0.325 0.000 1.234 79 A HN 0.779 nan 8.150 nan 0.000 0.469 80 Y N 0.011 120.550 120.300 0.399 0.000 2.524 80 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 80 Y C -0.433 175.484 175.900 0.029 0.000 1.012 80 Y CA -0.904 57.342 58.100 0.242 0.000 1.068 80 Y CB 2.305 40.837 38.460 0.120 0.000 1.249 80 Y HN 0.611 nan 8.280 nan 0.000 0.468 81 L N 2.881 124.051 121.223 -0.088 0.000 2.441 81 L HA 0.519 4.859 4.340 0.000 0.000 0.270 81 L C -1.292 175.460 176.870 -0.197 0.000 0.973 81 L CA -0.444 54.114 54.840 -0.469 0.000 0.842 81 L CB 1.771 43.005 42.059 -1.375 0.000 1.239 81 L HN 0.729 nan 8.230 nan 0.000 0.406 82 Q N 4.560 124.304 119.800 -0.093 0.000 2.333 82 Q HA 0.682 5.022 4.340 0.000 0.000 0.267 82 Q C -1.534 174.385 176.000 -0.135 0.000 1.012 82 Q CA -0.848 54.892 55.803 -0.104 0.000 0.824 82 Q CB 1.654 30.342 28.738 -0.083 0.000 1.290 82 Q HN 0.663 nan 8.270 nan 0.000 0.449 83 I N 2.948 123.406 120.570 -0.186 0.000 2.378 83 I HA 0.436 4.606 4.170 0.000 0.000 0.291 83 I C -0.261 175.693 176.117 -0.271 0.000 0.992 83 I CA -0.927 60.188 61.300 -0.309 0.000 1.154 83 I CB 0.942 38.755 38.000 -0.313 0.000 1.315 83 I HN 0.593 nan 8.210 nan 0.000 0.448 84 N N 3.040 121.547 118.700 -0.322 0.000 2.459 84 N HA 0.346 5.086 4.740 0.000 0.000 0.288 84 N C -0.267 175.108 175.510 -0.225 0.000 1.186 84 N CA -0.446 52.468 53.050 -0.227 0.000 0.917 84 N CB 1.574 39.941 38.487 -0.199 0.000 1.219 84 N HN 0.526 nan 8.380 nan 0.000 0.525 85 S N 0.115 115.724 115.700 -0.152 0.000 3.484 85 S HA -0.181 4.289 4.470 0.000 0.000 0.384 85 S C 0.205 174.730 174.600 -0.125 0.000 0.932 85 S CA 0.047 58.172 58.200 -0.124 0.000 1.293 85 S CB -1.562 61.559 63.200 -0.130 0.000 0.919 85 S HN 0.404 nan 8.310 nan 0.000 0.540 86 L N 1.231 122.396 121.223 -0.097 0.000 2.513 86 L HA 0.104 4.444 4.340 0.000 0.000 0.272 86 L C 0.922 177.779 176.870 -0.022 0.000 1.187 86 L CA 0.744 55.547 54.840 -0.061 0.000 0.895 86 L CB 0.287 42.328 42.059 -0.029 0.000 1.147 86 L HN 0.326 nan 8.230 nan 0.000 0.483 87 K N 2.449 122.850 120.400 0.001 0.000 2.118 87 K HA 0.234 4.554 4.320 0.000 0.000 0.254 87 K C 0.667 177.304 176.600 0.062 0.000 0.961 87 K CA -0.924 55.378 56.287 0.026 0.000 0.876 87 K CB 1.163 33.680 32.500 0.027 0.000 1.077 87 K HN 0.407 nan 8.250 nan 0.000 0.440 88 N N 1.669 120.404 118.700 0.059 0.000 2.149 88 N HA -0.161 4.579 4.740 0.000 0.000 0.188 88 N C 0.658 176.225 175.510 0.096 0.000 1.019 88 N CA 1.418 54.514 53.050 0.077 0.000 0.857 88 N CB 0.105 38.630 38.487 0.064 0.000 0.997 88 N HN 0.503 nan 8.380 nan 0.000 0.426 89 E N 0.465 120.719 120.200 0.091 0.000 2.516 89 E HA -0.043 4.307 4.350 0.000 0.000 0.199 89 E C 0.655 177.349 176.600 0.157 0.000 1.069 89 E CA 0.358 56.821 56.400 0.106 0.000 0.876 89 E CB -0.012 29.738 29.700 0.083 0.000 0.843 89 E HN 0.280 nan 8.360 nan 0.000 0.530 90 D N -0.060 120.452 120.400 0.188 0.000 2.347 90 D HA -0.025 4.615 4.640 0.000 0.000 0.213 90 D C 0.011 176.498 176.300 0.312 0.000 0.985 90 D CA 0.420 54.604 54.000 0.307 0.000 0.879 90 D CB -0.045 40.932 40.800 0.295 0.000 0.919 90 D HN 0.035 nan 8.370 nan 0.000 0.526 91 T N 1.573 116.251 114.554 0.207 0.000 2.866 91 T HA 0.349 4.699 4.350 0.000 0.000 0.293 91 T C 0.311 175.090 174.700 0.132 0.000 1.005 91 T CA 0.365 62.571 62.100 0.176 0.000 1.162 91 T CB 0.538 69.488 68.868 0.136 0.000 0.968 91 T HN 0.221 nan 8.240 nan 0.000 0.530 92 A N 2.919 125.799 122.820 0.101 0.000 2.402 92 A HA 0.656 4.976 4.320 0.000 0.000 0.295 92 A C -0.150 177.356 177.584 -0.130 0.000 1.001 92 A CA -0.705 51.293 52.037 -0.065 0.000 0.592 92 A CB 0.408 19.276 19.000 -0.220 0.000 1.404 92 A HN 0.887 nan 8.150 nan 0.000 0.493 93 T N -1.149 113.250 114.554 -0.258 0.000 2.797 93 T HA 0.728 5.079 4.350 0.000 0.000 0.279 93 T C -1.075 173.338 174.700 -0.478 0.000 0.991 93 T CA -0.247 61.689 62.100 -0.273 0.000 0.979 93 T CB 0.656 69.337 68.868 -0.311 0.000 0.943 93 T HN 0.627 nan 8.240 nan 0.000 0.444 94 Y N 2.111 122.321 120.300 -0.151 0.000 2.341 94 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 94 Y C -0.312 175.554 175.900 -0.058 0.000 1.014 94 Y CA -1.294 56.816 58.100 0.017 0.000 1.111 94 Y CB 1.260 39.814 38.460 0.157 0.000 1.194 94 Y HN 0.605 nan 8.280 nan 0.000 0.462 95 F N 2.009 122.159 119.950 0.334 0.000 2.507 95 F HA 0.631 5.158 4.527 0.000 0.000 0.327 95 F C -0.080 175.724 175.800 0.005 0.000 1.068 95 F CA -1.153 56.979 58.000 0.220 0.000 0.965 95 F CB 1.299 40.486 39.000 0.313 0.000 1.192 95 F HN 0.497 nan 8.300 nan 0.000 0.476 96 c N 1.033 119.572 118.600 -0.102 0.000 2.417 96 c HA 0.996 5.566 4.570 0.000 0.000 0.324 96 c C -0.357 173.432 174.090 -0.502 0.000 1.240 96 c CA -0.798 55.086 56.329 -0.741 0.000 1.632 96 c CB 0.233 42.033 42.510 -1.184 0.000 2.241 96 c HN 1.067 nan 8.230 nan 0.000 0.499 97 A N 3.109 125.496 122.820 -0.722 0.000 2.498 97 A HA 0.857 5.177 4.320 0.000 0.000 0.298 97 A C -0.683 176.597 177.584 -0.506 0.000 1.075 97 A CA -0.692 50.826 52.037 -0.865 0.000 0.714 97 A CB 1.207 19.018 19.000 -1.982 0.000 1.299 97 A HN 1.015 nan 8.150 nan 0.000 0.407 98 R N 0.971 121.242 120.500 -0.383 0.000 2.297 98 R HA 0.542 4.882 4.340 0.000 0.000 0.308 98 R C -1.532 174.663 176.300 -0.174 0.000 1.029 98 R CA -0.236 55.715 56.100 -0.248 0.000 0.929 98 R CB 0.586 30.623 30.300 -0.438 0.000 1.046 98 R HN 0.656 nan 8.270 nan 0.000 0.461 99 F N 4.908 124.677 119.950 -0.302 0.000 2.450 99 F HA 0.431 4.958 4.527 0.000 0.000 0.332 99 F C -0.937 174.625 175.800 -0.397 0.000 1.093 99 F CA -0.741 56.970 58.000 -0.482 0.000 1.003 99 F CB 1.011 39.569 39.000 -0.736 0.000 1.151 99 F HN 0.308 nan 8.300 nan 0.000 0.474 100 L N 5.255 125.795 121.223 -1.138 0.000 2.331 100 L HA 0.261 4.601 4.340 0.000 0.000 0.268 100 L C 0.812 177.197 176.870 -0.808 0.000 1.015 100 L CA -1.107 53.254 54.840 -0.799 0.000 0.807 100 L CB 1.118 42.622 42.059 -0.926 0.000 1.293 100 L HN 0.628 nan 8.230 nan 0.000 0.451 101 L N 0.741 121.732 121.223 -0.386 0.000 2.275 101 L HA -0.044 4.296 4.340 0.000 0.000 0.215 101 L C 2.136 178.819 176.870 -0.310 0.000 1.119 101 L CA 1.569 56.250 54.840 -0.266 0.000 0.790 101 L CB -0.798 41.184 42.059 -0.129 0.000 0.919 101 L HN 0.628 nan 8.230 nan 0.000 0.443 102 R N -0.226 120.045 120.500 -0.382 0.000 2.319 102 R HA 0.002 4.342 4.340 0.000 0.000 0.204 102 R C 0.050 176.173 176.300 -0.296 0.000 0.954 102 R CA -0.128 55.831 56.100 -0.234 0.000 1.066 102 R CB 0.177 30.444 30.300 -0.055 0.000 0.991 102 R HN 0.273 nan 8.270 nan 0.000 0.486 103 Q N -1.261 118.133 119.800 -0.677 0.000 2.493 103 Q HA -0.219 4.121 4.340 0.000 0.000 0.278 103 Q C -1.170 174.417 176.000 -0.688 0.000 1.216 103 Q CA 1.325 56.668 55.803 -0.767 0.000 0.875 103 Q CB -2.596 26.041 28.738 -0.168 0.000 1.262 103 Q HN 0.623 nan 8.270 nan 0.000 0.468 104 Y N -3.725 115.907 120.300 -1.113 0.000 2.644 104 Y HA 0.779 5.329 4.550 0.000 0.000 0.338 104 Y C -0.800 174.604 175.900 -0.825 0.000 1.119 104 Y CA -2.074 55.575 58.100 -0.752 0.000 1.060 104 Y CB 0.736 38.963 38.460 -0.388 0.000 1.294 104 Y HN -0.148 nan 8.280 nan 0.000 0.472 105 F N 2.096 122.052 119.950 0.009 0.000 2.390 105 F HA 0.285 4.812 4.527 0.000 0.000 0.361 105 F C 0.984 176.744 175.800 -0.067 0.000 1.124 105 F CA -0.548 57.317 58.000 -0.225 0.000 1.149 105 F CB 0.948 39.671 39.000 -0.462 0.000 1.160 105 F HN 0.755 nan 8.300 nan 0.000 0.501 106 D N 1.805 122.090 120.400 -0.191 0.000 2.084 106 D HA -0.078 4.562 4.640 0.000 0.000 0.196 106 D C -0.043 176.241 176.300 -0.025 0.000 0.985 106 D CA 1.285 55.186 54.000 -0.165 0.000 0.826 106 D CB 0.397 40.909 40.800 -0.479 0.000 0.978 106 D HN 0.227 nan 8.370 nan 0.000 0.456 107 V N -1.072 118.768 119.914 -0.124 0.000 3.007 107 V HA 0.606 4.726 4.120 0.000 0.000 0.311 107 V C -1.834 174.246 176.094 -0.023 0.000 1.120 107 V CA -0.797 61.513 62.300 0.016 0.000 0.980 107 V CB 1.549 33.317 31.823 -0.092 0.000 1.033 107 V HN 0.158 nan 8.190 nan 0.000 0.429 108 W N 2.362 123.623 121.300 -0.066 0.000 2.962 108 W HA 0.820 5.480 4.660 0.000 0.000 0.341 108 W C 0.463 176.984 176.519 0.003 0.000 1.155 108 W CA -0.288 57.021 57.345 -0.060 0.000 1.165 108 W CB 1.770 31.174 29.460 -0.093 0.000 1.435 108 W HN 0.903 nan 8.180 nan 0.000 0.546 109 G N 0.055 109.033 108.800 0.296 0.000 2.528 109 G HA2 0.474 4.434 3.960 0.000 0.000 0.289 109 G HA3 0.474 4.434 3.960 0.000 0.000 0.289 109 G C 0.538 175.628 174.900 0.316 0.000 1.192 109 G CA -0.175 45.054 45.100 0.214 0.000 0.921 109 G HN 0.746 nan 8.290 nan 0.000 0.512 110 A N -0.788 122.153 122.820 0.201 0.000 2.216 110 A HA 0.491 4.811 4.320 0.000 0.000 0.214 110 A C 1.533 179.215 177.584 0.164 0.000 1.160 110 A CA 1.426 53.579 52.037 0.194 0.000 0.725 110 A CB -1.006 18.052 19.000 0.097 0.000 0.784 110 A HN 2.573 nan 8.150 nan 0.000 0.472 111 G N -2.205 106.637 108.800 0.072 0.000 2.721 111 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 111 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 111 G C -0.432 174.349 174.900 -0.198 0.000 1.236 111 G CA -0.318 44.535 45.100 -0.411 0.000 0.786 111 G HN 0.671 nan 8.290 nan 0.000 0.616 112 T N 1.538 116.018 114.554 -0.123 0.000 2.792 112 T HA 0.718 5.068 4.350 0.000 0.000 0.280 112 T C 0.612 175.329 174.700 0.029 0.000 0.990 112 T CA 0.322 62.428 62.100 0.009 0.000 0.960 112 T CB 1.525 70.462 68.868 0.114 0.000 0.939 112 T HN 1.484 nan 8.240 nan 0.000 0.439 113 T N 0.456 115.015 114.554 0.009 0.000 2.795 113 T HA 0.678 5.028 4.350 0.000 0.000 0.282 113 T C -0.121 174.631 174.700 0.087 0.000 0.980 113 T CA -0.765 61.356 62.100 0.035 0.000 1.012 113 T CB 1.077 69.933 68.868 -0.020 0.000 0.936 113 T HN 0.541 nan 8.240 nan 0.000 0.457 114 V N 2.133 122.146 119.914 0.166 0.000 2.487 114 V HA 0.766 4.887 4.120 0.000 0.000 0.298 114 V C -0.504 175.672 176.094 0.136 0.000 1.028 114 V CA -0.394 61.994 62.300 0.147 0.000 0.860 114 V CB 1.716 33.649 31.823 0.183 0.000 0.991 114 V HN 1.049 nan 8.190 nan 0.000 0.427 115 T N 5.821 120.429 114.554 0.090 0.000 2.758 115 T HA 0.562 4.912 4.350 0.000 0.000 0.285 115 T C -0.282 174.493 174.700 0.125 0.000 0.981 115 T CA -0.291 61.869 62.100 0.100 0.000 0.965 115 T CB 1.317 70.213 68.868 0.048 0.000 0.927 115 T HN 0.732 nan 8.240 nan 0.000 0.448 116 V N 3.559 123.557 119.914 0.139 0.000 2.364 116 V HA 0.731 4.851 4.120 0.000 0.000 0.272 116 V C 0.234 176.417 176.094 0.149 0.000 1.036 116 V CA -0.243 62.132 62.300 0.125 0.000 0.880 116 V CB 0.912 32.798 31.823 0.105 0.000 0.991 116 V HN 0.953 nan 8.190 nan 0.000 0.460 117 S N 2.834 118.630 115.700 0.159 0.000 2.595 117 S HA 0.378 4.848 4.470 0.000 0.000 0.270 117 S C 0.568 175.236 174.600 0.113 0.000 1.145 117 S CA 0.149 58.448 58.200 0.165 0.000 0.825 117 S CB 2.010 65.407 63.200 0.328 0.000 1.107 117 S HN 0.900 nan 8.310 nan 0.000 0.461 118 S N 1.437 117.161 115.700 0.039 0.000 2.524 118 S HA 0.509 4.979 4.470 0.000 0.000 0.215 118 S C 0.829 175.397 174.600 -0.054 0.000 0.986 118 S CA 0.316 58.518 58.200 0.003 0.000 0.911 118 S CB -0.082 63.109 63.200 -0.016 0.000 0.805 118 S HN 1.222 nan 8.310 nan 0.000 0.501 119 A N 2.630 125.354 122.820 -0.160 0.000 2.483 119 A HA 0.409 4.729 4.320 0.000 0.000 0.238 119 A C 0.393 177.856 177.584 -0.200 0.000 1.070 119 A CA -0.552 51.254 52.037 -0.384 0.000 0.770 119 A CB -0.041 18.318 19.000 -1.069 0.000 1.008 119 A HN 0.676 nan 8.150 nan 0.000 0.497 120 K N 1.293 121.608 120.400 -0.141 0.000 2.237 120 K HA 0.404 4.724 4.320 0.000 0.000 0.270 120 K C -0.337 176.365 176.600 0.170 0.000 1.015 120 K CA -0.174 56.126 56.287 0.023 0.000 0.949 120 K CB 0.237 32.742 32.500 0.009 0.000 0.976 120 K HN 0.386 nan 8.250 nan 0.000 0.472 121 T N 2.067 116.767 114.554 0.244 0.000 2.870 121 T HA 0.127 4.477 4.350 0.000 0.000 0.300 121 T C -0.268 174.594 174.700 0.270 0.000 0.989 121 T CA -0.125 62.177 62.100 0.338 0.000 1.139 121 T CB 0.584 69.589 68.868 0.229 0.000 0.920 121 T HN 0.700 nan 8.240 nan 0.000 0.537 122 T N 4.757 119.514 114.554 0.339 0.000 2.991 122 T HA 0.484 4.834 4.350 0.000 0.000 0.303 122 T C -2.987 171.854 174.700 0.236 0.000 1.015 122 T CA -2.152 60.088 62.100 0.234 0.000 1.007 122 T CB 1.690 70.657 68.868 0.166 0.000 1.034 122 T HN 0.240 nan 8.240 nan 0.000 0.446 123 P HA 0.285 nan 4.420 nan 0.000 0.269 123 P C -2.668 174.630 177.300 -0.003 0.000 1.209 123 P CA -1.192 61.964 63.100 0.095 0.000 0.776 123 P CB -0.030 31.728 31.700 0.096 0.000 0.876 124 P HA 0.137 nan 4.420 nan 0.000 0.277 124 P C -0.491 176.732 177.300 -0.129 0.000 1.240 124 P CA -0.173 62.867 63.100 -0.100 0.000 0.798 124 P CB 0.712 32.216 31.700 -0.327 0.000 0.979 125 S N 0.636 116.238 115.700 -0.164 0.000 2.489 125 S HA 0.397 4.867 4.470 0.000 0.000 0.291 125 S C -0.152 174.109 174.600 -0.565 0.000 1.151 125 S CA -0.580 57.411 58.200 -0.349 0.000 1.082 125 S CB 0.790 63.779 63.200 -0.352 0.000 1.019 125 S HN 0.215 nan 8.310 nan 0.000 0.492 126 V N 4.634 124.211 119.914 -0.562 0.000 2.378 126 V HA 0.410 4.530 4.120 0.000 0.000 0.288 126 V C -1.456 174.397 176.094 -0.401 0.000 1.016 126 V CA -0.675 61.364 62.300 -0.434 0.000 0.840 126 V CB 0.486 32.166 31.823 -0.238 0.000 0.994 126 V HN 0.776 nan 8.190 nan 0.000 0.431 127 Y N 6.072 126.381 120.300 0.015 0.000 2.377 127 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 127 Y C -2.113 173.812 175.900 0.042 0.000 1.011 127 Y CA -3.458 54.660 58.100 0.030 0.000 1.093 127 Y CB 1.551 40.033 38.460 0.037 0.000 1.201 127 Y HN 0.402 nan 8.280 nan 0.000 0.455 128 P HA 0.183 nan 4.420 nan 0.000 0.282 128 P C -0.809 176.587 177.300 0.160 0.000 1.262 128 P CA 0.013 63.213 63.100 0.168 0.000 0.773 128 P CB 1.103 32.897 31.700 0.157 0.000 0.879 129 L N 3.273 124.587 121.223 0.151 0.000 2.360 129 L HA 0.476 4.816 4.340 0.000 0.000 0.265 129 L C 0.781 177.682 176.870 0.051 0.000 1.066 129 L CA -0.619 54.285 54.840 0.107 0.000 0.929 129 L CB 0.678 42.804 42.059 0.112 0.000 1.306 129 L HN 0.367 nan 8.230 nan 0.000 0.434 130 A N 4.731 127.591 122.820 0.066 0.000 2.303 130 A HA 0.773 5.093 4.320 0.000 0.000 0.317 130 A C -2.222 175.395 177.584 0.056 0.000 1.149 130 A CA -1.433 50.633 52.037 0.049 0.000 0.822 130 A CB 0.302 19.425 19.000 0.206 0.000 1.131 130 A HN 0.384 nan 8.150 nan 0.000 0.493 131 P HA 0.095 nan 4.420 nan 0.000 0.265 131 P C 0.418 177.772 177.300 0.091 0.000 1.193 131 P CA 0.400 63.535 63.100 0.059 0.000 0.765 131 P CB 0.414 32.160 31.700 0.077 0.000 0.823 132 G N 2.079 110.916 108.800 0.061 0.000 2.441 132 G HA2 0.071 4.031 3.960 0.000 0.000 0.243 132 G HA3 0.071 4.031 3.960 0.000 0.000 0.243 132 G C 0.301 175.237 174.900 0.060 0.000 1.281 132 G CA -0.386 44.748 45.100 0.056 0.000 0.854 132 G HN 0.576 nan 8.290 nan 0.000 0.560 133 S N 0.953 116.686 115.700 0.056 0.000 2.964 133 S HA 0.381 4.851 4.470 0.000 0.000 0.356 133 S C 0.772 175.396 174.600 0.040 0.000 1.118 133 S CA 0.790 59.019 58.200 0.049 0.000 1.581 133 S CB -1.089 62.133 63.200 0.037 0.000 1.227 133 S HN 1.677 nan 8.310 nan 0.000 0.594 134 A N 4.115 126.961 122.820 0.045 0.000 4.999 134 A HA 0.745 5.065 4.320 0.000 0.000 0.234 134 A C 0.186 177.793 177.584 0.038 0.000 0.948 134 A CA -0.230 51.828 52.037 0.036 0.000 0.605 134 A CB -0.613 18.405 19.000 0.029 0.000 1.908 134 A HN 2.039 nan 8.150 nan 0.000 0.935 135 A N -0.109 122.729 122.820 0.031 0.000 1.562 135 A HA 0.112 4.432 4.320 0.000 0.000 0.264 135 A C 0.113 177.715 177.584 0.030 0.000 1.128 135 A CA 1.485 53.539 52.037 0.028 0.000 1.020 135 A CB -1.090 17.925 19.000 0.026 0.000 1.050 135 A HN 0.956 nan 8.150 nan 0.000 0.248 136 Q N 0.600 120.415 119.800 0.026 0.000 2.235 136 Q HA 0.652 4.992 4.340 0.000 0.000 0.256 136 Q C 0.449 176.462 176.000 0.022 0.000 0.951 136 Q CA 0.658 56.477 55.803 0.027 0.000 0.890 136 Q CB 1.585 30.338 28.738 0.026 0.000 1.279 136 Q HN 1.168 nan 8.270 nan 0.000 0.444 137 T N 2.931 117.501 114.554 0.027 0.000 0.593 137 T HA -0.152 4.198 4.350 0.000 0.000 0.768 137 T C -1.147 173.566 174.700 0.023 0.000 0.991 137 T CA 0.376 62.492 62.100 0.026 0.000 4.047 137 T CB -0.630 68.250 68.868 0.021 0.000 2.286 137 T HN 0.775 nan 8.240 nan 0.000 0.395 138 N N 2.790 121.506 118.700 0.027 0.000 2.292 138 N HA 0.672 5.412 4.740 0.000 0.000 0.303 138 N C 0.852 176.375 175.510 0.022 0.000 1.140 138 N CA -0.377 52.685 53.050 0.021 0.000 0.788 138 N CB 1.747 40.245 38.487 0.019 0.000 1.361 138 N HN 0.324 nan 8.380 nan 0.000 0.489 139 S N 0.233 115.941 115.700 0.014 0.000 2.357 139 S HA 0.114 4.584 4.470 0.000 0.000 0.221 139 S C 0.480 175.087 174.600 0.012 0.000 1.031 139 S CA 0.818 59.025 58.200 0.012 0.000 0.982 139 S CB -0.030 63.173 63.200 0.005 0.000 0.853 139 S HN 0.481 nan 8.310 nan 0.000 0.458 140 M N 1.753 121.355 119.600 0.003 0.000 2.423 140 M HA 0.524 5.004 4.480 0.000 0.000 0.335 140 M C -0.634 175.661 176.300 -0.009 0.000 1.177 140 M CA -0.549 54.745 55.300 -0.011 0.000 1.038 140 M CB 1.232 33.816 32.600 -0.027 0.000 1.641 140 M HN 0.074 nan 8.290 nan 0.000 0.455 141 V N 2.172 122.069 119.914 -0.027 0.000 2.588 141 V HA 0.553 4.673 4.120 0.000 0.000 0.304 141 V C -0.736 175.273 176.094 -0.142 0.000 1.042 141 V CA -0.210 62.065 62.300 -0.042 0.000 0.877 141 V CB 2.186 34.031 31.823 0.037 0.000 0.996 141 V HN 0.930 nan 8.190 nan 0.000 0.425 142 T N 8.470 122.937 114.554 -0.145 0.000 2.749 142 T HA 0.591 4.942 4.350 0.000 0.000 0.287 142 T C -0.193 174.351 174.700 -0.260 0.000 0.970 142 T CA -0.055 61.930 62.100 -0.191 0.000 0.980 142 T CB 0.661 69.467 68.868 -0.103 0.000 0.924 142 T HN 0.523 nan 8.240 nan 0.000 0.456 143 L N 2.028 123.022 121.223 -0.381 0.000 2.335 143 L HA 0.950 5.290 4.340 0.000 0.000 0.268 143 L C 0.833 177.570 176.870 -0.221 0.000 1.016 143 L CA -0.864 53.736 54.840 -0.400 0.000 0.805 143 L CB 1.598 43.277 42.059 -0.633 0.000 1.311 143 L HN 0.759 nan 8.230 nan 0.000 0.456 144 G N -1.148 107.648 108.800 -0.007 0.000 2.649 144 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 144 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 144 G C -2.355 172.790 174.900 0.409 0.000 1.426 144 G CA -0.321 44.913 45.100 0.224 0.000 0.794 144 G HN 0.624 nan 8.290 nan 0.000 0.483 145 c N -0.001 118.826 118.600 0.379 0.000 2.608 145 c HA 0.734 5.304 4.570 0.000 0.000 0.325 145 c C -1.235 172.947 174.090 0.152 0.000 1.147 145 c CA -0.648 55.803 56.329 0.203 0.000 1.359 145 c CB 0.638 43.146 42.510 -0.005 0.000 1.912 145 c HN 0.837 nan 8.230 nan 0.000 0.466 146 L N 6.454 127.752 121.223 0.126 0.000 2.319 146 L HA 0.719 5.059 4.340 0.000 0.000 0.281 146 L C -0.756 176.137 176.870 0.039 0.000 1.005 146 L CA 0.027 54.947 54.840 0.134 0.000 0.828 146 L CB 1.540 43.732 42.059 0.221 0.000 1.227 146 L HN 0.494 nan 8.230 nan 0.000 0.415 147 V N 5.613 125.548 119.914 0.036 0.000 2.294 147 V HA 0.492 4.612 4.120 0.000 0.000 0.272 147 V C 0.024 176.191 176.094 0.121 0.000 1.027 147 V CA -0.571 61.715 62.300 -0.023 0.000 0.823 147 V CB 0.882 32.663 31.823 -0.070 0.000 1.030 147 V HN 0.751 nan 8.190 nan 0.000 0.457 148 K N 2.854 123.294 120.400 0.065 0.000 2.385 148 K HA 0.690 5.011 4.320 0.000 0.000 0.248 148 K C 0.616 177.309 176.600 0.155 0.000 0.955 148 K CA -0.004 56.379 56.287 0.159 0.000 0.816 148 K CB 1.916 34.513 32.500 0.162 0.000 1.250 148 K HN 0.838 nan 8.250 nan 0.000 0.434 149 G N 2.545 111.420 108.800 0.125 0.000 2.333 149 G HA2 -0.260 3.700 3.960 0.000 0.000 0.296 149 G HA3 -0.260 3.700 3.960 0.000 0.000 0.296 149 G C -0.866 174.109 174.900 0.125 0.000 1.059 149 G CA 1.060 46.208 45.100 0.080 0.000 1.050 149 G HN 0.577 nan 8.290 nan 0.000 0.508 150 Y N -2.166 118.168 120.300 0.056 0.000 2.598 150 Y HA 0.894 5.444 4.550 0.000 0.000 0.340 150 Y C -0.595 175.463 175.900 0.264 0.000 1.038 150 Y CA -3.129 54.971 58.100 -0.000 0.000 1.100 150 Y CB 1.580 39.839 38.460 -0.334 0.000 1.281 150 Y HN 0.524 nan 8.280 nan 0.000 0.488 151 F N 2.870 122.983 119.950 0.273 0.000 2.669 151 F HA 0.616 5.143 4.527 0.000 0.000 0.315 151 F C -3.090 172.988 175.800 0.463 0.000 1.109 151 F CA -1.815 56.396 58.000 0.353 0.000 1.028 151 F CB 2.342 41.444 39.000 0.170 0.000 1.287 151 F HN 0.479 nan 8.300 nan 0.000 0.452 152 P HA 0.280 nan 4.420 nan 0.000 0.325 152 P C -1.037 176.194 177.300 -0.115 0.000 1.298 152 P CA -0.275 62.271 63.100 -0.923 0.000 0.771 152 P CB 1.409 32.486 31.700 -1.038 0.000 1.389 153 E N 0.150 120.170 120.200 -0.301 0.000 2.374 153 E HA 0.264 4.614 4.350 0.000 0.000 0.260 153 E C -1.756 174.788 176.600 -0.093 0.000 1.101 153 E CA -0.994 55.296 56.400 -0.183 0.000 0.907 153 E CB 0.097 29.570 29.700 -0.379 0.000 1.014 153 E HN 0.434 nan 8.360 nan 0.000 0.427 154 P HA 0.385 nan 4.420 nan 0.000 0.321 154 P C -1.061 176.240 177.300 0.002 0.000 1.277 154 P CA -0.557 62.524 63.100 -0.032 0.000 0.839 154 P CB 1.389 33.054 31.700 -0.058 0.000 1.352 155 V N -3.850 116.009 119.914 -0.091 0.000 2.841 155 V HA 0.793 4.913 4.120 0.000 0.000 0.310 155 V C -0.487 175.530 176.094 -0.128 0.000 1.090 155 V CA -0.722 61.475 62.300 -0.172 0.000 0.930 155 V CB 1.137 32.675 31.823 -0.475 0.000 1.014 155 V HN 0.770 nan 8.190 nan 0.000 0.425 156 T N 0.544 115.028 114.554 -0.115 0.000 2.792 156 T HA 0.799 5.149 4.350 0.000 0.000 0.280 156 T C -0.602 174.025 174.700 -0.123 0.000 0.990 156 T CA -0.659 61.385 62.100 -0.093 0.000 0.960 156 T CB 1.375 70.202 68.868 -0.069 0.000 0.939 156 T HN 0.903 nan 8.240 nan 0.000 0.439 157 V N 4.105 123.947 119.914 -0.119 0.000 2.459 157 V HA 0.814 4.934 4.120 0.000 0.000 0.295 157 V C 0.549 176.543 176.094 -0.167 0.000 1.029 157 V CA -0.544 61.646 62.300 -0.183 0.000 0.874 157 V CB 1.611 33.332 31.823 -0.170 0.000 0.985 157 V HN 1.290 nan 8.190 nan 0.000 0.438 158 T N 0.241 114.641 114.554 -0.257 0.000 2.841 158 T HA 0.706 5.056 4.350 0.000 0.000 0.296 158 T C -1.548 172.964 174.700 -0.313 0.000 1.166 158 T CA -0.770 61.239 62.100 -0.153 0.000 1.007 158 T CB 1.785 70.616 68.868 -0.061 0.000 1.253 158 T HN 0.441 nan 8.240 nan 0.000 0.511 159 W N 0.733 122.018 121.300 -0.024 0.000 2.656 159 W HA 0.581 5.241 4.660 0.000 0.000 0.327 159 W C -0.155 176.356 176.519 -0.012 0.000 1.041 159 W CA -0.388 56.944 57.345 -0.022 0.000 1.229 159 W CB 1.065 30.505 29.460 -0.034 0.000 1.397 159 W HN 0.805 nan 8.180 nan 0.000 0.479 160 N N 2.166 120.993 118.700 0.211 0.000 2.667 160 N HA -0.240 4.500 4.740 0.000 0.000 0.263 160 N C 0.443 176.000 175.510 0.078 0.000 1.038 160 N CA 1.585 54.713 53.050 0.131 0.000 0.749 160 N CB -1.467 37.103 38.487 0.138 0.000 0.892 160 N HN 0.594 nan 8.380 nan 0.000 0.546 161 S N -2.660 113.063 115.700 0.038 0.000 3.077 161 S HA -0.250 4.221 4.470 0.000 0.000 0.307 161 S C 1.447 176.061 174.600 0.023 0.000 1.291 161 S CA 2.338 60.546 58.200 0.014 0.000 1.069 161 S CB -1.279 61.930 63.200 0.015 0.000 1.218 161 S HN 1.585 nan 8.310 nan 0.000 0.699 162 G N -0.661 108.169 108.800 0.050 0.000 2.255 162 G HA2 -0.250 3.710 3.960 0.000 0.000 0.196 162 G HA3 -0.250 3.710 3.960 0.000 0.000 0.196 162 G C 0.849 175.783 174.900 0.056 0.000 0.998 162 G CA 0.708 45.839 45.100 0.051 0.000 0.656 162 G HN 1.465 nan 8.290 nan 0.000 0.490 163 S N -0.415 115.320 115.700 0.057 0.000 2.447 163 S HA 0.230 4.701 4.470 0.000 0.000 0.233 163 S C 1.231 175.861 174.600 0.049 0.000 1.006 163 S CA 1.021 59.249 58.200 0.047 0.000 0.957 163 S CB 0.084 63.311 63.200 0.045 0.000 0.773 163 S HN 0.691 nan 8.310 nan 0.000 0.507 164 L N 2.777 124.047 121.223 0.079 0.000 2.494 164 L HA 0.343 4.684 4.340 0.000 0.000 0.251 164 L C 1.075 177.980 176.870 0.058 0.000 1.119 164 L CA -0.278 54.597 54.840 0.059 0.000 1.026 164 L CB 0.701 42.811 42.059 0.085 0.000 1.370 164 L HN 0.459 nan 8.230 nan 0.000 0.426 165 S N -1.012 114.703 115.700 0.025 0.000 2.456 165 S HA 0.031 4.501 4.470 0.000 0.000 0.224 165 S C 0.926 175.509 174.600 -0.028 0.000 1.035 165 S CA 0.158 58.369 58.200 0.019 0.000 0.940 165 S CB 0.066 63.275 63.200 0.015 0.000 0.799 165 S HN 0.568 nan 8.310 nan 0.000 0.508 166 S N 0.387 116.054 115.700 -0.054 0.000 2.601 166 S HA 0.605 5.075 4.470 0.000 0.000 0.271 166 S C 1.209 175.715 174.600 -0.156 0.000 1.305 166 S CA 0.032 58.179 58.200 -0.088 0.000 1.022 166 S CB 0.612 63.771 63.200 -0.069 0.000 0.940 166 S HN 1.506 nan 8.310 nan 0.000 0.525 167 G N 0.205 108.883 108.800 -0.203 0.000 2.184 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 167 G C 0.004 174.636 174.900 -0.448 0.000 0.975 167 G CA 0.091 45.006 45.100 -0.308 0.000 0.642 167 G HN 1.120 nan 8.290 nan 0.000 0.536 168 V N 0.436 120.137 119.914 -0.356 0.000 2.509 168 V HA 0.554 4.674 4.120 0.000 0.000 0.284 168 V C 0.275 176.199 176.094 -0.282 0.000 1.047 168 V CA -0.337 61.790 62.300 -0.287 0.000 0.952 168 V CB 1.414 33.198 31.823 -0.065 0.000 0.988 168 V HN 0.405 nan 8.190 nan 0.000 0.469 169 H N 1.563 120.562 119.070 -0.117 0.000 2.991 169 H HA 0.362 4.918 4.556 0.000 0.000 0.304 169 H C -0.593 174.522 175.328 -0.354 0.000 1.040 169 H CA -0.497 55.360 56.048 -0.319 0.000 1.410 169 H CB 1.320 30.860 29.762 -0.370 0.000 1.529 169 H HN 0.614 nan 8.280 nan 0.000 0.509 170 T N 4.429 118.885 114.554 -0.162 0.000 2.743 170 T HA 0.234 4.584 4.350 0.000 0.000 0.292 170 T C -0.212 174.389 174.700 -0.166 0.000 0.972 170 T CA -0.533 61.545 62.100 -0.037 0.000 0.967 170 T CB 0.113 69.010 68.868 0.049 0.000 0.926 170 T HN 0.205 nan 8.240 nan 0.000 0.459 171 F N 3.618 123.627 119.950 0.098 0.000 2.375 171 F HA 0.420 4.947 4.527 0.000 0.000 0.333 171 F C -1.745 174.093 175.800 0.064 0.000 1.104 171 F CA -2.673 55.369 58.000 0.070 0.000 1.149 171 F CB -0.040 38.999 39.000 0.066 0.000 1.190 171 F HN 0.328 nan 8.300 nan 0.000 0.533 172 P HA 0.112 nan 4.420 nan 0.000 0.266 172 P C -0.820 176.582 177.300 0.171 0.000 1.195 172 P CA -0.148 63.043 63.100 0.151 0.000 0.768 172 P CB 0.430 32.206 31.700 0.126 0.000 0.838 173 A N 2.811 125.712 122.820 0.136 0.000 2.386 173 A HA 0.411 4.732 4.320 0.000 0.000 0.248 173 A C -0.297 177.419 177.584 0.220 0.000 1.082 173 A CA -0.165 51.975 52.037 0.172 0.000 0.789 173 A CB 0.206 19.256 19.000 0.083 0.000 1.025 173 A HN 0.378 nan 8.150 nan 0.000 0.490 174 V N 2.661 122.724 119.914 0.249 0.000 2.495 174 V HA 0.344 4.464 4.120 0.000 0.000 0.298 174 V C -0.454 175.742 176.094 0.171 0.000 1.031 174 V CA -0.553 61.865 62.300 0.197 0.000 0.871 174 V CB 1.355 33.239 31.823 0.103 0.000 0.988 174 V HN 0.808 nan 8.190 nan 0.000 0.432 175 L N 4.649 125.904 121.223 0.053 0.000 2.276 175 L HA 0.592 4.932 4.340 0.000 0.000 0.286 175 L C -0.242 176.522 176.870 -0.176 0.000 1.061 175 L CA 0.594 55.259 54.840 -0.292 0.000 0.807 175 L CB 1.047 42.873 42.059 -0.389 0.000 1.177 175 L HN 0.865 nan 8.230 nan 0.000 0.429 176 Q N 3.567 123.245 119.800 -0.203 0.000 2.309 176 Q HA 0.379 4.719 4.340 0.000 0.000 0.254 176 Q C -0.723 175.196 176.000 -0.134 0.000 0.938 176 Q CA -0.252 55.477 55.803 -0.124 0.000 0.789 176 Q CB 1.215 29.912 28.738 -0.069 0.000 1.313 176 Q HN 0.763 nan 8.270 nan 0.000 0.438 177 S N 4.081 119.705 115.700 -0.126 0.000 3.884 177 S HA -0.134 4.336 4.470 0.000 0.000 0.374 177 S C -0.225 174.272 174.600 -0.172 0.000 0.971 177 S CA 0.968 59.094 58.200 -0.123 0.000 1.152 177 S CB -1.172 61.976 63.200 -0.087 0.000 0.877 177 S HN 1.040 nan 8.310 nan 0.000 0.491 178 D N -1.391 118.869 120.400 -0.233 0.000 3.059 178 D HA -0.206 4.434 4.640 0.000 0.000 0.213 178 D C -0.066 176.054 176.300 -0.299 0.000 1.144 178 D CA 1.735 55.524 54.000 -0.351 0.000 0.975 178 D CB -0.870 39.706 40.800 -0.374 0.000 1.125 178 D HN 0.679 nan 8.370 nan 0.000 0.412 179 L N 0.019 121.103 121.223 -0.231 0.000 2.365 179 L HA 0.441 4.781 4.340 0.000 0.000 0.273 179 L C -0.102 176.606 176.870 -0.269 0.000 1.000 179 L CA -0.958 53.788 54.840 -0.158 0.000 0.819 179 L CB 1.436 43.447 42.059 -0.081 0.000 1.284 179 L HN -0.210 nan 8.230 nan 0.000 0.418 180 Y N 0.668 120.777 120.300 -0.318 0.000 2.403 180 Y HA 0.503 5.053 4.550 0.000 0.000 0.323 180 Y C 0.379 176.035 175.900 -0.408 0.000 1.226 180 Y CA -0.309 57.483 58.100 -0.512 0.000 1.235 180 Y CB 2.091 39.897 38.460 -1.090 0.000 1.248 180 Y HN 0.367 nan 8.280 nan 0.000 0.489 181 T N 3.926 118.515 114.554 0.059 0.000 2.991 181 T HA 0.540 4.890 4.350 0.000 0.000 0.303 181 T C -1.462 173.376 174.700 0.230 0.000 1.015 181 T CA -0.649 61.546 62.100 0.160 0.000 1.007 181 T CB 0.929 69.859 68.868 0.105 0.000 1.034 181 T HN 0.579 nan 8.240 nan 0.000 0.446 182 L N 1.633 123.032 121.223 0.292 0.000 2.350 182 L HA 0.977 5.317 4.340 0.000 0.000 0.260 182 L C -0.949 176.039 176.870 0.197 0.000 1.015 182 L CA -0.384 54.604 54.840 0.246 0.000 0.821 182 L CB 2.311 44.527 42.059 0.262 0.000 1.370 182 L HN 0.643 nan 8.230 nan 0.000 0.416 183 S N 0.900 116.742 115.700 0.236 0.000 2.564 183 S HA 0.774 5.244 4.470 0.000 0.000 0.274 183 S C -1.535 173.316 174.600 0.418 0.000 1.124 183 S CA -0.404 57.950 58.200 0.258 0.000 0.869 183 S CB 1.867 65.160 63.200 0.155 0.000 1.105 183 S HN 0.826 nan 8.310 nan 0.000 0.472 184 S N 1.522 117.456 115.700 0.390 0.000 2.546 184 S HA 0.725 5.195 4.470 0.000 0.000 0.272 184 S C -1.215 173.693 174.600 0.513 0.000 1.140 184 S CA -0.397 58.075 58.200 0.453 0.000 0.920 184 S CB 1.247 64.662 63.200 0.358 0.000 1.083 184 S HN 1.052 nan 8.310 nan 0.000 0.476 185 S N 2.426 118.365 115.700 0.398 0.000 2.542 185 S HA 0.892 5.362 4.470 0.000 0.000 0.293 185 S C -0.753 173.723 174.600 -0.206 0.000 1.089 185 S CA -0.663 57.630 58.200 0.154 0.000 0.961 185 S CB 1.342 64.660 63.200 0.197 0.000 1.062 185 S HN 1.378 nan 8.310 nan 0.000 0.483 186 V N -0.466 119.106 119.914 -0.570 0.000 2.638 186 V HA 0.813 4.933 4.120 0.000 0.000 0.306 186 V C -0.175 175.599 176.094 -0.534 0.000 1.052 186 V CA -0.547 61.286 62.300 -0.778 0.000 0.885 186 V CB 1.070 32.025 31.823 -1.447 0.000 0.999 186 V HN 1.025 nan 8.190 nan 0.000 0.424 187 T N 3.986 118.304 114.554 -0.393 0.000 2.770 187 T HA 0.742 5.092 4.350 0.000 0.000 0.283 187 T C -0.542 174.016 174.700 -0.236 0.000 0.988 187 T CA -0.067 61.867 62.100 -0.275 0.000 0.957 187 T CB 0.963 69.715 68.868 -0.193 0.000 0.930 187 T HN 1.737 nan 8.240 nan 0.000 0.443 188 V N 3.113 122.906 119.914 -0.201 0.000 3.074 188 V HA 0.886 5.006 4.120 0.000 0.000 0.314 188 V C -2.852 173.210 176.094 -0.053 0.000 1.117 188 V CA -2.999 59.226 62.300 -0.126 0.000 1.014 188 V CB 1.961 33.712 31.823 -0.119 0.000 1.057 188 V HN 0.688 nan 8.190 nan 0.000 0.438 189 P HA 0.172 nan 4.420 nan 0.000 0.267 189 P C 0.771 178.103 177.300 0.054 0.000 1.205 189 P CA 0.302 63.408 63.100 0.010 0.000 0.765 189 P CB 1.348 33.052 31.700 0.007 0.000 0.828 190 S N 2.527 118.265 115.700 0.064 0.000 2.407 190 S HA -0.196 4.274 4.470 0.000 0.000 0.235 190 S C 1.886 176.543 174.600 0.094 0.000 1.036 190 S CA 2.129 60.393 58.200 0.106 0.000 1.013 190 S CB -0.874 62.373 63.200 0.079 0.000 0.820 190 S HN 0.754 nan 8.310 nan 0.000 0.476 191 S N 1.265 116.999 115.700 0.057 0.000 2.507 191 S HA -0.074 4.397 4.470 0.000 0.000 0.235 191 S C 1.679 176.307 174.600 0.046 0.000 0.988 191 S CA 1.208 59.431 58.200 0.038 0.000 0.944 191 S CB -0.721 62.493 63.200 0.023 0.000 0.762 191 S HN 0.722 nan 8.310 nan 0.000 0.526 192 T N -4.231 110.371 114.554 0.081 0.000 3.022 192 T HA 0.258 4.609 4.350 0.000 0.000 0.250 192 T C -0.257 174.549 174.700 0.177 0.000 1.060 192 T CA -0.531 61.628 62.100 0.098 0.000 1.013 192 T CB -0.306 68.612 68.868 0.085 0.000 0.982 192 T HN 0.588 nan 8.240 nan 0.000 0.508 193 W N 1.352 122.645 121.300 -0.011 0.000 3.274 193 W HA 0.515 5.175 4.660 0.000 0.000 0.327 193 W C -2.819 173.699 176.519 -0.002 0.000 1.172 193 W CA -2.195 55.148 57.345 -0.004 0.000 1.217 193 W CB 1.809 31.262 29.460 -0.012 0.000 1.376 193 W HN -0.195 nan 8.180 nan 0.000 0.507 194 P HA -0.113 nan 4.420 nan 0.000 0.236 194 P C 1.317 178.369 177.300 -0.413 0.000 1.172 194 P CA 1.441 63.901 63.100 -1.067 0.000 0.759 194 P CB 0.362 31.501 31.700 -0.936 0.000 0.843 195 S N -0.146 115.437 115.700 -0.195 0.000 2.404 195 S HA -0.195 4.275 4.470 0.000 0.000 0.230 195 S C 0.882 175.456 174.600 -0.043 0.000 1.046 195 S CA 1.385 59.535 58.200 -0.084 0.000 1.135 195 S CB -0.690 62.495 63.200 -0.025 0.000 1.056 195 S HN 0.373 nan 8.310 nan 0.000 0.426 196 E N 0.870 121.083 120.200 0.022 0.000 2.250 196 E HA 0.368 4.718 4.350 0.000 0.000 0.269 196 E C -0.193 176.480 176.600 0.123 0.000 1.018 196 E CA -0.423 56.014 56.400 0.061 0.000 0.873 196 E CB 0.935 30.682 29.700 0.078 0.000 1.134 196 E HN 0.419 nan 8.360 nan 0.000 0.403 197 T N -1.528 113.101 114.554 0.125 0.000 2.832 197 T HA 0.326 4.676 4.350 0.000 0.000 0.296 197 T C -0.146 174.701 174.700 0.246 0.000 0.968 197 T CA -0.757 61.457 62.100 0.189 0.000 1.107 197 T CB 0.598 69.542 68.868 0.127 0.000 0.916 197 T HN 0.094 nan 8.240 nan 0.000 0.517 198 V N 4.177 124.302 119.914 0.351 0.000 2.384 198 V HA 0.539 4.659 4.120 0.000 0.000 0.287 198 V C 0.151 176.437 176.094 0.320 0.000 1.020 198 V CA -0.547 61.929 62.300 0.293 0.000 0.850 198 V CB 1.782 33.704 31.823 0.165 0.000 0.987 198 V HN 1.176 nan 8.190 nan 0.000 0.436 199 T N 3.638 118.377 114.554 0.308 0.000 2.861 199 T HA 0.272 4.622 4.350 0.000 0.000 0.287 199 T C -0.583 174.153 174.700 0.060 0.000 1.003 199 T CA -0.340 61.877 62.100 0.195 0.000 0.977 199 T CB 1.440 70.368 68.868 0.100 0.000 0.996 199 T HN 0.780 nan 8.240 nan 0.000 0.448 200 c N 5.242 123.705 118.600 -0.229 0.000 2.325 200 c HA 0.504 5.074 4.570 0.000 0.000 0.347 200 c C -0.285 173.543 174.090 -0.436 0.000 1.263 200 c CA -0.778 55.084 56.329 -0.778 0.000 1.806 200 c CB -1.255 40.728 42.510 -0.878 0.000 2.405 200 c HN 0.774 nan 8.230 nan 0.000 0.537 201 N N 4.997 123.437 118.700 -0.433 0.000 2.446 201 N HA 0.444 5.184 4.740 0.000 0.000 0.265 201 N C -0.809 174.545 175.510 -0.260 0.000 0.975 201 N CA -0.202 52.695 53.050 -0.254 0.000 0.928 201 N CB 2.010 40.399 38.487 -0.164 0.000 1.160 201 N HN 0.682 nan 8.380 nan 0.000 0.495 202 V N 0.354 120.139 119.914 -0.215 0.000 2.540 202 V HA 0.916 5.036 4.120 0.000 0.000 0.302 202 V C -0.831 175.176 176.094 -0.146 0.000 1.035 202 V CA -0.590 61.589 62.300 -0.202 0.000 0.873 202 V CB 1.313 32.995 31.823 -0.236 0.000 0.992 202 V HN 0.701 nan 8.190 nan 0.000 0.428 203 A N 4.704 127.449 122.820 -0.125 0.000 2.365 203 A HA 0.729 5.049 4.320 0.000 0.000 0.318 203 A C -0.720 176.836 177.584 -0.045 0.000 1.091 203 A CA -0.587 51.404 52.037 -0.078 0.000 0.763 203 A CB 1.139 20.097 19.000 -0.070 0.000 1.248 203 A HN 1.226 nan 8.150 nan 0.000 0.442 204 H N 3.759 122.743 119.070 -0.143 0.000 2.716 204 H HA 0.260 4.816 4.556 0.000 0.000 0.260 204 H C -2.272 173.008 175.328 -0.080 0.000 1.280 204 H CA -1.791 54.169 56.048 -0.146 0.000 1.506 204 H CB 1.405 31.069 29.762 -0.164 0.000 1.514 204 H HN 0.382 nan 8.280 nan 0.000 0.502 205 P HA -0.271 nan 4.420 nan 0.000 0.219 205 P C 1.486 178.618 177.300 -0.281 0.000 1.161 205 P CA 2.571 65.538 63.100 -0.222 0.000 0.909 205 P CB 0.164 31.764 31.700 -0.168 0.000 0.793 206 A N -0.496 122.046 122.820 -0.464 0.000 1.948 206 A HA -0.231 4.089 4.320 0.000 0.000 0.220 206 A C 2.166 179.638 177.584 -0.188 0.000 1.177 206 A CA 2.630 54.476 52.037 -0.319 0.000 0.636 206 A CB -1.460 17.341 19.000 -0.332 0.000 0.815 206 A HN 0.404 nan 8.150 nan 0.000 0.449 207 S N -2.212 113.364 115.700 -0.207 0.000 2.539 207 S HA 0.287 4.757 4.470 0.000 0.000 0.221 207 S C 0.484 175.086 174.600 0.003 0.000 0.987 207 S CA 0.727 58.937 58.200 0.017 0.000 0.929 207 S CB -0.326 63.000 63.200 0.209 0.000 0.832 207 S HN 0.922 nan 8.310 nan 0.000 0.492 208 S N 1.390 117.059 115.700 -0.051 0.000 3.628 208 S HA -0.120 4.350 4.470 0.000 0.000 0.373 208 S C 0.172 174.768 174.600 -0.006 0.000 0.968 208 S CA 0.855 59.036 58.200 -0.031 0.000 1.215 208 S CB -2.631 60.558 63.200 -0.019 0.000 0.912 208 S HN 1.248 nan 8.310 nan 0.000 0.495 209 T N -1.589 112.969 114.554 0.006 0.000 2.893 209 T HA 0.708 5.059 4.350 0.000 0.000 0.293 209 T C -1.093 173.601 174.700 -0.010 0.000 1.027 209 T CA -1.013 61.093 62.100 0.010 0.000 0.988 209 T CB 2.005 70.894 68.868 0.034 0.000 1.043 209 T HN 0.266 nan 8.240 nan 0.000 0.461 210 K N 1.725 122.110 120.400 -0.025 0.000 2.397 210 K HA 0.672 4.992 4.320 0.000 0.000 0.253 210 K C -1.457 175.112 176.600 -0.051 0.000 0.932 210 K CA -1.055 55.205 56.287 -0.045 0.000 0.795 210 K CB 2.682 35.157 32.500 -0.041 0.000 1.159 210 K HN 0.569 nan 8.250 nan 0.000 0.424 211 V N 2.421 122.290 119.914 -0.076 0.000 2.483 211 V HA 0.371 4.491 4.120 0.000 0.000 0.297 211 V C -1.452 174.587 176.094 -0.092 0.000 1.027 211 V CA -0.479 61.775 62.300 -0.077 0.000 0.855 211 V CB 1.603 33.369 31.823 -0.095 0.000 0.995 211 V HN 0.703 nan 8.190 nan 0.000 0.424 212 D N 6.100 126.461 120.400 -0.065 0.000 2.485 212 D HA 0.303 4.943 4.640 0.000 0.000 0.256 212 D C -0.401 175.874 176.300 -0.042 0.000 1.141 212 D CA -0.373 53.588 54.000 -0.065 0.000 0.942 212 D CB 1.138 41.915 40.800 -0.038 0.000 1.003 212 D HN 0.392 nan 8.370 nan 0.000 0.507 213 K N 1.607 121.970 120.400 -0.062 0.000 2.312 213 K HA 0.138 4.459 4.320 0.000 0.000 0.287 213 K C 0.302 176.919 176.600 0.029 0.000 1.062 213 K CA -0.286 55.993 56.287 -0.014 0.000 0.934 213 K CB 1.508 33.996 32.500 -0.019 0.000 1.027 213 K HN 0.218 nan 8.250 nan 0.000 0.478 214 K N 3.519 123.964 120.400 0.075 0.000 2.234 214 K HA 0.201 4.521 4.320 0.000 0.000 0.282 214 K C -0.401 176.310 176.600 0.185 0.000 1.039 214 K CA -0.652 55.715 56.287 0.133 0.000 0.928 214 K CB 0.516 33.088 32.500 0.120 0.000 1.039 214 K HN 0.265 nan 8.250 nan 0.000 0.470 215 I N 4.592 125.322 120.570 0.267 0.000 2.352 215 I HA 0.116 4.286 4.170 0.000 0.000 0.290 215 I C -0.532 175.866 176.117 0.469 0.000 1.036 215 I CA -0.256 61.232 61.300 0.313 0.000 1.336 215 I CB 1.311 39.449 38.000 0.229 0.000 1.407 215 I HN 0.212 nan 8.210 nan 0.000 0.497 216 V N 7.926 128.061 119.914 0.369 0.000 2.604 216 V HA 0.468 4.588 4.120 0.000 0.000 0.305 216 V C -2.136 174.152 176.094 0.322 0.000 1.043 216 V CA -1.842 60.638 62.300 0.301 0.000 0.888 216 V CB 1.741 33.655 31.823 0.151 0.000 0.995 216 V HN 0.573 nan 8.190 nan 0.000 0.429 217 P HA 0.185 nan 4.420 nan 0.000 0.265 217 P C 0.044 177.420 177.300 0.126 0.000 1.187 217 P CA 0.028 63.233 63.100 0.174 0.000 0.766 217 P CB 0.492 32.124 31.700 -0.114 0.000 0.820 218 R N 0.000 120.583 120.500 0.138 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 56.154 56.100 0.090 0.000 0.921 218 R CB 0.000 30.351 30.300 0.086 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535