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 2aw4_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRLNTLSPAE GSKKAGKRLG RGIGSGLGKT GGRGHKGQKS RSGGGVRRGF DATA SEQUENCE EGGQMPLYRR LPKFGFTSRK AAITAEIRLS DLAKVEGGVV DLNTLKAANI DATA SEQUENCE IGIQIEFAKV ILAGEVTTPV TVRGLRVTKG ARAAIEAAGG KIEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 3.181 123.681 120.500 0.000 0.000 2.407 2 R HA 0.839 5.179 4.340 0.000 0.000 0.303 2 R C -1.678 174.622 176.300 0.000 0.000 0.981 2 R CA -0.578 55.523 56.100 0.000 0.000 0.905 2 R CB 1.073 31.374 30.300 0.000 0.000 1.099 2 R HN 0.771 nan 8.270 nan 0.000 0.459 3 L N 3.919 125.142 121.223 0.000 0.000 2.275 3 L HA 0.324 4.664 4.340 0.000 0.000 0.288 3 L C -0.005 176.865 176.870 0.000 0.000 1.046 3 L CA -0.817 54.023 54.840 0.000 0.000 0.805 3 L CB 1.442 43.501 42.059 0.000 0.000 1.193 3 L HN 0.777 nan 8.230 nan 0.000 0.426 4 N N 0.367 119.067 118.700 0.000 0.000 2.466 4 N HA -0.046 4.694 4.740 0.000 0.000 0.211 4 N C 0.847 176.357 175.510 0.000 0.000 1.256 4 N CA 0.267 53.317 53.050 0.000 0.000 0.840 4 N CB 0.041 38.528 38.487 0.000 0.000 1.079 4 N HN 0.513 nan 8.380 nan 0.000 0.466 5 T N 0.953 115.507 114.554 0.000 0.000 3.284 5 T HA 0.112 4.462 4.350 0.000 0.000 0.249 5 T C 0.258 174.958 174.700 0.000 0.000 0.944 5 T CA -0.348 61.752 62.100 0.000 0.000 0.919 5 T CB -0.537 68.331 68.868 0.000 0.000 1.089 5 T HN 0.073 nan 8.240 nan 0.000 0.576 6 L N 0.801 122.024 121.223 0.000 0.000 3.858 6 L HA -0.165 4.175 4.340 0.000 0.000 0.425 6 L C -0.112 176.758 176.870 0.000 0.000 1.177 6 L CA 0.835 55.675 54.840 0.000 0.000 0.943 6 L CB -3.477 38.582 42.059 0.000 0.000 1.861 6 L HN 0.463 nan 8.230 nan 0.000 0.985 7 S N -0.840 114.860 115.700 0.000 0.000 2.603 7 S HA 0.705 5.175 4.470 0.000 0.000 0.274 7 S C -1.478 173.122 174.600 0.000 0.000 1.168 7 S CA -1.057 57.143 58.200 0.000 0.000 0.963 7 S CB 2.806 66.006 63.200 0.000 0.000 1.078 7 S HN 0.248 nan 8.310 nan 0.000 0.477 8 P HA 0.627 nan 4.420 nan 0.000 0.274 8 P C -0.765 176.535 177.300 0.000 0.000 1.260 8 P CA -0.606 62.494 63.100 0.000 0.000 0.793 8 P CB 0.501 32.201 31.700 0.000 0.000 1.048 9 A N -0.052 122.769 122.820 0.000 0.000 3.346 9 A HA 0.223 4.543 4.320 0.000 0.000 0.222 9 A C 0.462 178.046 177.584 0.000 0.000 1.138 9 A CA -0.463 51.575 52.037 0.000 0.000 1.074 9 A CB -0.457 18.543 19.000 0.000 0.000 1.347 9 A HN 0.528 nan 8.150 nan 0.000 0.751 10 E N 0.365 120.565 120.200 0.000 0.000 3.145 10 E HA 0.575 4.925 4.350 0.000 0.000 0.412 10 E C 0.822 177.422 176.600 0.000 0.000 0.371 10 E CA 0.677 57.077 56.400 0.000 0.000 2.392 10 E CB 0.244 29.945 29.700 0.000 0.000 2.126 10 E HN 0.976 nan 8.360 nan 0.000 0.483 11 G N 0.183 108.984 108.800 0.000 0.000 2.667 11 G HA2 0.181 4.141 3.960 0.000 0.000 0.244 11 G HA3 0.181 4.141 3.960 0.000 0.000 0.244 11 G C -0.336 174.564 174.900 0.000 0.000 3.242 11 G CA 0.201 45.301 45.100 0.000 0.000 0.634 11 G HN 0.309 nan 8.290 nan 0.000 0.410 12 S N 1.780 117.480 115.700 0.000 0.000 3.064 12 S HA 0.600 5.070 4.470 0.000 0.000 0.170 12 S C 1.462 176.062 174.600 0.000 0.000 0.713 12 S CA 1.040 59.240 58.200 0.000 0.000 0.891 12 S CB 0.400 63.600 63.200 0.000 0.000 0.772 12 S HN 0.813 nan 8.310 nan 0.000 0.701 13 K N -0.818 119.582 120.400 0.000 0.000 2.722 13 K HA 0.529 4.849 4.320 0.000 0.000 0.239 13 K C 0.467 177.067 176.600 0.000 0.000 1.658 13 K CA -0.238 56.049 56.287 0.000 0.000 0.908 13 K CB -0.135 32.365 32.500 0.000 0.000 2.016 13 K HN 0.181 nan 8.250 nan 0.000 0.370 14 K N 0.149 120.549 120.400 0.000 0.000 10.400 14 K HA -0.245 4.075 4.320 0.000 0.000 0.519 14 K C 0.303 176.903 176.600 0.000 0.000 0.379 14 K CA 2.011 58.298 56.287 0.000 0.000 1.949 14 K CB -1.908 30.592 32.500 0.000 0.000 0.742 14 K HN 0.612 nan 8.250 nan 0.000 1.161 15 A N -1.103 121.717 122.820 0.000 0.000 2.534 15 A HA 0.682 5.002 4.320 0.000 0.000 0.300 15 A C -0.114 177.470 177.584 0.000 0.000 1.223 15 A CA 0.310 52.347 52.037 0.000 0.000 0.666 15 A CB 1.576 20.576 19.000 0.000 0.000 1.316 15 A HN 0.639 nan 8.150 nan 0.000 0.468 16 G N -0.168 108.632 108.800 0.000 0.000 4.803 16 G HA2 0.494 4.454 3.960 0.000 0.000 0.266 16 G HA3 0.494 4.454 3.960 0.000 0.000 0.266 16 G C 0.236 175.136 174.900 0.000 0.000 1.111 16 G CA 0.540 45.640 45.100 0.000 0.000 0.874 16 G HN 0.905 nan 8.290 nan 0.000 0.555 17 K N -0.917 119.483 120.400 0.000 0.000 1.867 17 K HA -0.261 4.059 4.320 0.000 0.000 0.140 17 K C 0.468 177.068 176.600 0.000 0.000 1.408 17 K CA 1.729 58.016 56.287 0.000 0.000 0.461 17 K CB -0.560 31.941 32.500 0.000 0.000 0.594 17 K HN 0.618 nan 8.250 nan 0.000 0.888 18 R N 0.413 120.913 120.500 -0.000 0.000 2.766 18 R HA 0.376 4.716 4.340 0.000 0.000 0.270 18 R C -1.924 174.376 176.300 -0.000 0.000 1.035 18 R CA -0.815 55.285 56.100 -0.000 0.000 0.911 18 R CB 0.670 30.970 30.300 -0.000 0.000 1.243 18 R HN 0.368 nan 8.270 nan 0.000 0.460 19 L N 2.303 123.526 121.223 -0.000 0.000 2.335 19 L HA 0.540 4.880 4.340 0.000 0.000 0.268 19 L C 1.194 178.064 176.870 -0.000 0.000 1.037 19 L CA 0.847 55.686 54.840 -0.000 0.000 0.895 19 L CB -0.342 41.717 42.059 -0.000 0.000 1.266 19 L HN 1.081 nan 8.230 nan 0.000 0.439 20 G N 3.869 112.669 108.800 -0.000 0.000 2.562 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.250 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.250 20 G C -0.067 174.833 174.900 -0.001 0.000 1.269 20 G CA 0.060 45.159 45.100 -0.000 0.000 0.919 20 G HN 0.801 nan 8.290 nan 0.000 0.574 21 R N -0.304 120.195 120.500 -0.001 0.000 2.686 21 R HA 0.678 5.018 4.340 0.000 0.000 0.286 21 R C 0.151 176.450 176.300 -0.001 0.000 0.969 21 R CA -0.184 55.916 56.100 -0.001 0.000 0.898 21 R CB 1.789 32.088 30.300 -0.001 0.000 1.183 21 R HN 2.690 nan 8.270 nan 0.000 0.456 22 G N 2.437 111.236 108.800 -0.001 0.000 3.238 22 G HA2 -0.016 3.944 3.960 0.000 0.000 0.684 22 G HA3 -0.016 3.944 3.960 0.000 0.000 0.684 22 G C -0.523 174.376 174.900 -0.001 0.000 1.156 22 G CA -0.466 44.633 45.100 -0.002 0.000 1.048 22 G HN 0.623 nan 8.290 nan 0.000 0.462 23 I N 1.510 122.080 120.570 -0.001 0.000 2.857 23 I HA 0.506 4.676 4.170 0.000 0.000 0.314 23 I C 0.622 176.738 176.117 -0.001 0.000 1.527 23 I CA 0.180 61.480 61.300 -0.001 0.000 0.786 23 I CB 0.837 38.836 38.000 -0.001 0.000 2.127 23 I HN 1.789 nan 8.210 nan 0.000 0.596 24 G N 1.385 110.184 108.800 -0.002 0.000 3.305 24 G HA2 -0.124 3.836 3.960 0.000 0.000 0.649 24 G HA3 -0.124 3.836 3.960 0.000 0.000 0.649 24 G C 0.251 175.149 174.900 -0.003 0.000 1.255 24 G CA -0.030 45.069 45.100 -0.002 0.000 1.137 24 G HN 0.292 nan 8.290 nan 0.000 0.535 25 S N 1.001 116.699 115.700 -0.003 0.000 2.370 25 S HA 0.256 4.726 4.470 0.000 0.000 0.226 25 S C 2.122 176.718 174.600 -0.006 0.000 1.033 25 S CA 2.835 61.032 58.200 -0.005 0.000 1.011 25 S CB -0.198 63.000 63.200 -0.004 0.000 0.852 25 S HN 2.724 nan 8.310 nan 0.000 0.457 26 G N -0.271 108.526 108.800 -0.005 0.000 2.240 26 G HA2 -0.042 3.918 3.960 0.000 0.000 0.181 26 G HA3 -0.042 3.918 3.960 0.000 0.000 0.181 26 G C -0.012 174.885 174.900 -0.005 0.000 1.028 26 G CA 0.032 45.129 45.100 -0.006 0.000 0.760 26 G HN 0.514 nan 8.290 nan 0.000 0.508 27 L N -1.175 120.046 121.223 -0.003 0.000 2.635 27 L HA 0.892 5.232 4.340 0.000 0.000 0.144 27 L C 2.400 179.270 176.870 -0.000 0.000 1.632 27 L CA 0.875 55.714 54.840 -0.002 0.000 2.943 27 L CB -1.207 40.851 42.059 -0.001 0.000 3.002 27 L HN 1.337 nan 8.230 nan 0.000 0.812 28 G N -2.006 106.794 108.800 0.001 0.000 2.245 28 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 28 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 28 G C 0.630 175.532 174.900 0.003 0.000 0.985 28 G CA 0.988 46.089 45.100 0.002 0.000 0.625 28 G HN 0.705 nan 8.290 nan 0.000 0.536 29 K N -3.381 117.021 120.400 0.003 0.000 1.617 29 K HA 0.356 4.676 4.320 0.000 0.000 0.274 29 K C 1.181 177.784 176.600 0.004 0.000 0.689 29 K CA 0.976 57.265 56.287 0.004 0.000 0.367 29 K CB -0.506 31.997 32.500 0.005 0.000 2.461 29 K HN 0.630 nan 8.250 nan 0.000 0.857 30 T N -2.555 112.002 114.554 0.006 0.000 3.607 30 T HA 0.175 4.525 4.350 0.000 0.000 0.295 30 T C 0.864 175.569 174.700 0.010 0.000 0.884 30 T CA 0.497 62.600 62.100 0.005 0.000 1.041 30 T CB -0.509 68.366 68.868 0.011 0.000 1.172 30 T HN 0.600 nan 8.240 nan 0.000 0.536 31 G N 1.248 110.058 108.800 0.016 0.000 2.238 31 G HA2 0.431 4.391 3.960 0.000 0.000 0.234 31 G HA3 0.431 4.391 3.960 0.000 0.000 0.234 31 G C 0.729 175.639 174.900 0.017 0.000 1.181 31 G CA 0.687 45.799 45.100 0.021 0.000 0.871 31 G HN 1.566 nan 8.290 nan 0.000 0.490 32 G N 2.195 111.010 108.800 0.026 0.000 2.265 32 G HA2 0.318 4.278 3.960 0.000 0.000 0.246 32 G HA3 0.318 4.278 3.960 0.000 0.000 0.246 32 G C 0.179 175.096 174.900 0.028 0.000 1.299 32 G CA 0.097 45.210 45.100 0.021 0.000 1.117 32 G HN 1.415 nan 8.290 nan 0.000 0.485 33 R N 0.040 120.549 120.500 0.015 0.000 2.971 33 R HA 0.433 4.773 4.340 0.000 0.000 0.278 33 R C 1.670 177.956 176.300 -0.022 0.000 1.022 33 R CA 1.313 57.419 56.100 0.011 0.000 1.187 33 R CB -0.466 29.832 30.300 -0.002 0.000 1.126 33 R HN 2.618 nan 8.270 nan 0.000 0.510 34 G N -0.073 108.688 108.800 -0.065 0.000 2.249 34 G HA2 -0.453 3.507 3.960 0.000 0.000 0.269 34 G HA3 -0.453 3.507 3.960 0.000 0.000 0.269 34 G C -0.002 174.543 174.900 -0.592 0.000 0.979 34 G CA 1.699 46.639 45.100 -0.267 0.000 0.644 34 G HN 1.814 nan 8.290 nan 0.000 0.546 35 H N -1.093 117.976 119.070 -0.001 0.000 2.425 35 H HA -0.109 4.447 4.556 0.000 0.000 0.304 35 H C 0.695 176.022 175.328 -0.001 0.000 0.891 35 H CA 1.164 57.212 56.048 -0.001 0.000 0.999 35 H CB -1.714 28.047 29.762 -0.002 0.000 1.601 35 H HN 0.706 nan 8.280 nan 0.000 0.319 36 K N 1.429 121.817 120.400 -0.019 0.000 2.159 36 K HA 0.321 4.641 4.320 0.000 0.000 0.242 36 K C 1.414 178.037 176.600 0.037 0.000 1.043 36 K CA 0.249 56.522 56.287 -0.024 0.000 0.856 36 K CB 0.624 33.113 32.500 -0.018 0.000 1.072 36 K HN 0.686 nan 8.250 nan 0.000 0.514 37 G N -1.596 107.218 108.800 0.023 0.000 2.448 37 G HA2 -0.052 3.908 3.960 0.000 0.000 0.205 37 G HA3 -0.052 3.908 3.960 0.000 0.000 0.205 37 G C 0.065 174.975 174.900 0.016 0.000 1.409 37 G CA 0.138 45.258 45.100 0.034 0.000 0.562 37 G HN 0.562 nan 8.290 nan 0.000 1.078 38 Q N 0.424 120.230 119.800 0.009 0.000 0.711 38 Q HA -0.296 4.044 4.340 0.000 0.000 0.342 38 Q C -0.026 175.978 176.000 0.007 0.000 1.068 38 Q CA 2.225 58.032 55.803 0.007 0.000 0.397 38 Q CB -0.755 27.987 28.738 0.006 0.000 5.352 38 Q HN 1.052 nan 8.270 nan 0.000 0.379 39 K N -1.304 119.099 120.400 0.006 0.000 3.012 39 K HA -0.226 4.094 4.320 0.000 0.000 0.259 39 K C 0.124 176.726 176.600 0.005 0.000 0.989 39 K CA 1.426 57.714 56.287 0.001 0.000 0.728 39 K CB -2.411 30.082 32.500 -0.011 0.000 1.260 39 K HN 0.718 nan 8.250 nan 0.000 0.480 40 S N -0.556 115.151 115.700 0.011 0.000 3.155 40 S HA -0.330 4.140 4.470 0.000 0.000 0.356 40 S C 0.783 175.389 174.600 0.010 0.000 1.181 40 S CA 1.663 59.870 58.200 0.012 0.000 1.001 40 S CB -0.720 62.492 63.200 0.020 0.000 0.944 40 S HN 0.695 nan 8.310 nan 0.000 0.597 41 R N -2.031 118.474 120.500 0.009 0.000 3.769 41 R HA -0.232 4.108 4.340 0.000 0.000 0.443 41 R C 1.582 177.888 176.300 0.009 0.000 0.647 41 R CA 2.194 58.301 56.100 0.012 0.000 1.563 41 R CB -2.900 27.409 30.300 0.014 0.000 2.174 41 R HN 0.779 nan 8.270 nan 0.000 0.403 42 S N -1.826 113.877 115.700 0.006 0.000 2.327 42 S HA 0.368 4.838 4.470 0.000 0.000 0.213 42 S C 1.273 175.870 174.600 -0.005 0.000 1.032 42 S CA 0.868 59.070 58.200 0.004 0.000 0.960 42 S CB 0.241 63.446 63.200 0.008 0.000 0.900 42 S HN 1.251 nan 8.310 nan 0.000 0.469 43 G N -0.075 108.716 108.800 -0.014 0.000 2.414 43 G HA2 0.359 4.319 3.960 0.000 0.000 0.191 43 G HA3 0.359 4.319 3.960 0.000 0.000 0.191 43 G C 0.188 175.059 174.900 -0.048 0.000 1.082 43 G CA 0.023 45.104 45.100 -0.031 0.000 0.785 43 G HN 0.919 nan 8.290 nan 0.000 0.484 44 G N -0.240 108.527 108.800 -0.054 0.000 2.474 44 G HA2 0.609 4.569 3.960 0.000 0.000 0.205 44 G HA3 0.609 4.569 3.960 0.000 0.000 0.205 44 G C 0.857 175.626 174.900 -0.219 0.000 1.934 44 G CA 0.557 45.610 45.100 -0.079 0.000 0.713 44 G HN 1.277 nan 8.290 nan 0.000 0.773 45 G N 0.109 108.831 108.800 -0.130 0.000 2.333 45 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 45 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 45 G C 0.143 174.979 174.900 -0.107 0.000 1.150 45 G CA -0.088 44.874 45.100 -0.230 0.000 0.895 45 G HN 0.267 nan 8.290 nan 0.000 0.444 46 V N 3.107 122.922 119.914 -0.166 0.000 2.735 46 V HA 0.158 4.278 4.120 0.000 0.000 0.234 46 V C 1.390 177.470 176.094 -0.024 0.000 1.121 46 V CA 0.869 63.125 62.300 -0.073 0.000 1.160 46 V CB -0.235 31.537 31.823 -0.086 0.000 0.908 46 V HN 0.759 nan 8.190 nan 0.000 0.495 47 R N 1.633 122.117 120.500 -0.028 0.000 2.490 47 R HA 0.281 4.621 4.340 0.000 0.000 0.280 47 R C 0.296 176.637 176.300 0.068 0.000 1.077 47 R CA -0.137 55.972 56.100 0.015 0.000 1.065 47 R CB 0.275 30.582 30.300 0.011 0.000 1.003 47 R HN 0.267 nan 8.270 nan 0.000 0.470 48 R N 1.939 122.479 120.500 0.067 0.000 3.151 48 R HA 0.155 4.495 4.340 0.000 0.000 0.283 48 R C 0.566 176.933 176.300 0.111 0.000 1.140 48 R CA 1.622 57.774 56.100 0.087 0.000 1.162 48 R CB -0.192 30.139 30.300 0.053 0.000 1.121 48 R HN 0.986 nan 8.270 nan 0.000 0.552 49 G N 0.168 109.018 108.800 0.084 0.000 2.233 49 G HA2 -0.302 3.658 3.960 0.000 0.000 0.270 49 G HA3 -0.302 3.658 3.960 0.000 0.000 0.270 49 G C -0.080 174.882 174.900 0.103 0.000 1.011 49 G CA 0.639 45.778 45.100 0.065 0.000 0.762 49 G HN 0.488 nan 8.290 nan 0.000 0.511 50 F N 1.637 121.589 119.950 0.003 0.000 2.366 50 F HA 0.460 4.987 4.527 0.000 0.000 0.328 50 F C 0.964 176.768 175.800 0.006 0.000 1.180 50 F CA -0.794 57.209 58.000 0.005 0.000 1.232 50 F CB 0.218 39.220 39.000 0.005 0.000 1.513 50 F HN 0.299 nan 8.300 nan 0.000 0.540 51 E N 2.310 122.320 120.200 -0.317 0.000 2.515 51 E HA 0.247 4.597 4.350 0.000 0.000 0.315 51 E C 0.796 177.110 176.600 -0.477 0.000 1.523 51 E CA -0.490 55.745 56.400 -0.274 0.000 1.704 51 E CB -0.089 29.519 29.700 -0.154 0.000 1.395 51 E HN 0.581 nan 8.360 nan 0.000 0.490 52 G N 1.202 109.458 108.800 -0.907 0.000 2.287 52 G HA2 0.247 4.207 3.960 0.000 0.000 0.235 52 G HA3 0.247 4.207 3.960 0.000 0.000 0.235 52 G C 0.846 175.565 174.900 -0.301 0.000 1.258 52 G CA -0.118 44.477 45.100 -0.841 0.000 0.884 52 G HN 0.940 nan 8.290 nan 0.000 0.518 53 G N 1.428 110.121 108.800 -0.178 0.000 2.545 53 G HA2 -0.198 3.762 3.960 0.000 0.000 0.279 53 G HA3 -0.198 3.762 3.960 0.000 0.000 0.279 53 G C 0.231 175.106 174.900 -0.042 0.000 1.131 53 G CA -0.002 45.072 45.100 -0.044 0.000 1.100 53 G HN 0.912 nan 8.290 nan 0.000 0.525 54 Q N 0.680 120.442 119.800 -0.064 0.000 2.549 54 Q HA -0.072 4.268 4.340 0.000 0.000 0.347 54 Q C 2.302 178.272 176.000 -0.051 0.000 1.081 54 Q CA 0.953 56.713 55.803 -0.073 0.000 1.093 54 Q CB 0.244 28.935 28.738 -0.078 0.000 1.067 54 Q HN 0.743 nan 8.270 nan 0.000 0.398 55 M N 2.851 122.417 119.600 -0.056 0.000 2.144 55 M HA -0.105 4.375 4.480 0.000 0.000 0.260 55 M C -1.156 175.102 176.300 -0.070 0.000 1.067 55 M CA 1.407 56.679 55.300 -0.045 0.000 1.095 55 M CB -2.617 29.955 32.600 -0.046 0.000 1.365 55 M HN 0.220 nan 8.290 nan 0.000 0.406 56 P HA -0.139 nan 4.420 nan 0.000 0.220 56 P C 0.347 177.514 177.300 -0.222 0.000 0.963 56 P CA 0.881 63.896 63.100 -0.141 0.000 1.015 56 P CB -0.447 31.168 31.700 -0.142 0.000 0.609 57 L N -2.714 118.286 121.223 -0.373 0.000 2.557 57 L HA -0.142 4.198 4.340 0.000 0.000 0.308 57 L C 0.981 177.388 176.870 -0.771 0.000 1.283 57 L CA 0.683 55.081 54.840 -0.737 0.000 0.847 57 L CB -2.122 39.201 42.059 -1.227 0.000 1.088 57 L HN 0.477 nan 8.230 nan 0.000 0.537 58 Y N -2.690 117.589 120.300 -0.035 0.000 4.782 58 Y HA -0.325 4.225 4.550 0.000 0.000 0.273 58 Y C 1.839 177.717 175.900 -0.037 0.000 0.984 58 Y CA 1.203 59.283 58.100 -0.033 0.000 1.897 58 Y CB -1.158 37.285 38.460 -0.029 0.000 1.230 58 Y HN 0.630 nan 8.280 nan 0.000 0.470 59 R N -0.548 119.933 120.500 -0.032 0.000 2.383 59 R HA 0.228 4.568 4.340 0.000 0.000 0.205 59 R C 1.328 177.582 176.300 -0.076 0.000 0.875 59 R CA 0.249 56.330 56.100 -0.032 0.000 1.039 59 R CB -0.301 29.980 30.300 -0.033 0.000 1.267 59 R HN 0.070 nan 8.270 nan 0.000 0.635 60 R N 1.645 122.070 120.500 -0.124 0.000 2.526 60 R HA 0.121 4.461 4.340 0.000 0.000 0.223 60 R C -0.422 175.807 176.300 -0.119 0.000 1.250 60 R CA 0.205 56.226 56.100 -0.132 0.000 1.227 60 R CB -0.845 29.354 30.300 -0.168 0.000 1.109 60 R HN -0.116 nan 8.270 nan 0.000 0.499 61 L N 1.108 122.273 121.223 -0.097 0.000 2.416 61 L HA 0.518 4.858 4.340 0.000 0.000 0.262 61 L C -1.606 175.197 176.870 -0.113 0.000 1.093 61 L CA -2.048 52.739 54.840 -0.087 0.000 0.801 61 L CB -0.291 41.733 42.059 -0.058 0.000 1.191 61 L HN 0.245 nan 8.230 nan 0.000 0.459 62 P HA -0.200 nan 4.420 nan 0.000 0.228 62 P C -0.600 176.571 177.300 -0.215 0.000 1.027 62 P CA 0.524 63.522 63.100 -0.170 0.000 0.766 62 P CB 0.011 31.581 31.700 -0.217 0.000 0.556 63 K N 4.186 124.485 120.400 -0.169 0.000 2.992 63 K HA 0.262 4.582 4.320 0.000 0.000 0.178 63 K C 0.428 177.045 176.600 0.029 0.000 1.122 63 K CA -0.613 55.603 56.287 -0.118 0.000 0.926 63 K CB 0.155 32.613 32.500 -0.071 0.000 1.121 63 K HN 0.263 nan 8.250 nan 0.000 0.610 64 F N 0.708 120.676 119.950 0.030 0.000 2.585 64 F HA -0.167 4.360 4.527 0.000 0.000 0.358 64 F C 1.778 177.677 175.800 0.165 0.000 1.068 64 F CA 0.294 58.337 58.000 0.072 0.000 1.301 64 F CB 0.423 39.461 39.000 0.064 0.000 0.964 64 F HN 0.480 nan 8.300 nan 0.000 0.608 65 G N 1.936 110.977 108.800 0.401 0.000 2.631 65 G HA2 0.412 4.372 3.960 0.000 0.000 0.271 65 G HA3 0.412 4.372 3.960 0.000 0.000 0.271 65 G C -1.127 174.065 174.900 0.487 0.000 1.302 65 G CA -0.127 45.216 45.100 0.405 0.000 1.002 65 G HN 0.779 nan 8.290 nan 0.000 0.519 66 F N -3.795 116.179 119.950 0.041 0.000 3.174 66 F HA 0.562 5.089 4.527 0.000 0.000 0.333 66 F C -0.090 175.722 175.800 0.020 0.000 1.090 66 F CA -0.229 57.789 58.000 0.031 0.000 0.853 66 F CB 0.930 39.958 39.000 0.046 0.000 1.463 66 F HN 0.792 nan 8.300 nan 0.000 0.451 67 T N -1.008 113.286 114.554 -0.433 0.000 3.482 67 T HA 0.588 4.938 4.350 0.000 0.000 0.195 67 T C -0.677 173.982 174.700 -0.069 0.000 0.940 67 T CA 0.801 62.661 62.100 -0.400 0.000 1.044 67 T CB -0.213 68.512 68.868 -0.238 0.000 1.209 67 T HN 1.706 nan 8.240 nan 0.000 0.318 68 S N 1.204 116.901 115.700 -0.004 0.000 2.681 68 S HA 0.073 4.543 4.470 0.000 0.000 0.510 68 S C -0.771 173.840 174.600 0.019 0.000 0.717 68 S CA -0.387 57.832 58.200 0.032 0.000 1.570 68 S CB -0.556 62.678 63.200 0.056 0.000 1.136 68 S HN 1.011 nan 8.310 nan 0.000 0.353 69 R N 1.751 122.269 120.500 0.030 0.000 2.488 69 R HA 0.185 4.525 4.340 0.000 0.000 0.317 69 R C 0.964 177.286 176.300 0.037 0.000 0.941 69 R CA 0.382 56.502 56.100 0.035 0.000 1.076 69 R CB -0.077 30.249 30.300 0.043 0.000 0.917 69 R HN 0.628 nan 8.270 nan 0.000 0.407 70 K N 2.854 123.276 120.400 0.037 0.000 2.486 70 K HA 0.066 4.386 4.320 0.000 0.000 0.194 70 K C 0.349 176.973 176.600 0.040 0.000 1.033 70 K CA 0.592 56.898 56.287 0.033 0.000 1.004 70 K CB 0.359 32.876 32.500 0.028 0.000 0.798 70 K HN 0.637 nan 8.250 nan 0.000 0.495 71 A N 0.908 123.768 122.820 0.067 0.000 2.540 71 A HA 0.417 4.737 4.320 0.000 0.000 0.239 71 A C 1.560 179.161 177.584 0.029 0.000 1.061 71 A CA 0.308 52.393 52.037 0.080 0.000 0.758 71 A CB 0.053 19.134 19.000 0.134 0.000 0.991 71 A HN 0.467 nan 8.150 nan 0.000 0.502 72 A N 2.277 125.089 122.820 -0.014 0.000 1.884 72 A HA -0.056 4.264 4.320 0.000 0.000 0.219 72 A C 1.611 179.197 177.584 0.004 0.000 1.197 72 A CA 2.442 54.468 52.037 -0.019 0.000 0.637 72 A CB -0.300 18.671 19.000 -0.049 0.000 0.827 72 A HN 1.486 nan 8.150 nan 0.000 0.450 73 I N -5.071 115.507 120.570 0.013 0.000 4.818 73 I HA -0.076 4.094 4.170 0.000 0.000 0.403 73 I C -0.439 175.702 176.117 0.041 0.000 0.873 73 I CA 0.769 62.084 61.300 0.026 0.000 1.509 73 I CB 0.261 38.270 38.000 0.016 0.000 2.852 73 I HN 0.194 nan 8.210 nan 0.000 0.867 74 T N 1.977 116.555 114.554 0.039 0.000 3.506 74 T HA -0.182 4.168 4.350 0.000 0.000 0.407 74 T C 0.504 175.239 174.700 0.057 0.000 0.766 74 T CA 0.579 62.724 62.100 0.074 0.000 2.070 74 T CB -1.715 67.250 68.868 0.161 0.000 1.712 74 T HN 0.702 nan 8.240 nan 0.000 0.692 75 A N 1.372 124.211 122.820 0.030 0.000 2.547 75 A HA 0.370 4.690 4.320 0.000 0.000 0.233 75 A C 0.700 178.305 177.584 0.035 0.000 1.067 75 A CA 0.033 52.086 52.037 0.026 0.000 0.763 75 A CB 0.253 19.262 19.000 0.014 0.000 1.007 75 A HN 0.742 nan 8.150 nan 0.000 0.506 76 E N 0.761 120.979 120.200 0.030 0.000 2.371 76 E HA 0.345 4.695 4.350 0.000 0.000 0.257 76 E C 0.591 177.206 176.600 0.026 0.000 1.134 76 E CA -0.364 56.055 56.400 0.031 0.000 0.919 76 E CB 0.702 30.416 29.700 0.024 0.000 1.025 76 E HN 0.583 nan 8.360 nan 0.000 0.438 77 I N 0.100 120.685 120.570 0.025 0.000 4.809 77 I HA -0.029 4.141 4.170 0.000 0.000 0.209 77 I C 0.763 176.889 176.117 0.015 0.000 0.969 77 I CA 0.568 61.880 61.300 0.019 0.000 1.498 77 I CB 0.071 38.084 38.000 0.021 0.000 1.359 77 I HN 0.545 nan 8.210 nan 0.000 0.433 78 R N -0.726 119.782 120.500 0.013 0.000 3.591 78 R HA 0.375 4.715 4.340 0.000 0.000 0.246 78 R C -0.759 175.546 176.300 0.010 0.000 1.222 78 R CA -0.750 55.356 56.100 0.011 0.000 0.940 78 R CB -0.522 29.784 30.300 0.009 0.000 1.529 78 R HN -0.065 nan 8.270 nan 0.000 0.441 79 L N 1.896 123.124 121.223 0.008 0.000 3.053 79 L HA 0.173 4.513 4.340 0.000 0.000 0.244 79 L C 0.162 177.036 176.870 0.006 0.000 1.430 79 L CA 1.060 55.905 54.840 0.007 0.000 1.143 79 L CB -1.033 41.030 42.059 0.006 0.000 1.539 79 L HN 0.800 nan 8.230 nan 0.000 0.442 80 S N -0.653 115.051 115.700 0.007 0.000 3.581 80 S HA -0.252 4.218 4.470 0.000 0.000 0.354 80 S C 1.184 175.788 174.600 0.006 0.000 1.059 80 S CA 1.042 59.246 58.200 0.006 0.000 1.060 80 S CB -0.771 62.432 63.200 0.006 0.000 0.908 80 S HN 0.751 nan 8.310 nan 0.000 0.475 81 D N 0.472 120.876 120.400 0.006 0.000 2.216 81 D HA 0.163 4.803 4.640 0.000 0.000 0.208 81 D C 0.815 177.118 176.300 0.005 0.000 0.960 81 D CA -0.101 53.902 54.000 0.005 0.000 0.861 81 D CB 0.015 40.818 40.800 0.005 0.000 0.985 81 D HN 0.388 nan 8.370 nan 0.000 0.493 82 L N 1.160 122.387 121.223 0.006 0.000 3.187 82 L HA -0.118 4.222 4.340 0.000 0.000 0.348 82 L C 0.337 177.210 176.870 0.005 0.000 1.142 82 L CA 0.938 55.782 54.840 0.006 0.000 0.826 82 L CB -1.754 40.309 42.059 0.008 0.000 1.209 82 L HN 0.369 nan 8.230 nan 0.000 0.589 83 A N 4.749 127.572 122.820 0.005 0.000 2.435 83 A HA -0.024 4.296 4.320 0.000 0.000 0.686 83 A C 0.667 178.253 177.584 0.004 0.000 0.138 83 A CA 0.205 52.245 52.037 0.004 0.000 0.024 83 A CB -0.383 18.619 19.000 0.004 0.000 3.974 83 A HN 0.852 nan 8.150 nan 0.000 0.548 84 K N -1.071 119.331 120.400 0.003 0.000 3.269 84 K HA -0.059 4.261 4.320 0.000 0.000 0.269 84 K C 0.178 176.780 176.600 0.003 0.000 1.234 84 K CA 1.472 57.761 56.287 0.003 0.000 0.802 84 K CB -2.076 30.425 32.500 0.003 0.000 1.416 84 K HN 2.531 nan 8.250 nan 0.000 0.525 85 V N -1.263 118.653 119.914 0.003 0.000 6.034 85 V HA -0.078 4.042 4.120 0.000 0.000 0.972 85 V C -0.094 176.002 176.094 0.003 0.000 2.689 85 V CA 1.017 63.319 62.300 0.002 0.000 5.048 85 V CB -0.484 31.340 31.823 0.002 0.000 0.115 85 V HN 0.401 nan 8.190 nan 0.000 0.682 86 E N 0.356 120.558 120.200 0.003 0.000 2.693 86 E HA 0.486 4.836 4.350 0.000 0.000 0.214 86 E C 1.370 177.972 176.600 0.003 0.000 0.990 86 E CA 0.298 56.700 56.400 0.004 0.000 1.047 86 E CB 1.058 30.761 29.700 0.004 0.000 1.039 86 E HN 1.169 nan 8.360 nan 0.000 0.475 87 G N 1.354 110.156 108.800 0.002 0.000 2.184 87 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 87 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 87 G C 1.005 175.906 174.900 0.002 0.000 0.975 87 G CA 0.327 45.428 45.100 0.002 0.000 0.642 87 G HN 0.686 nan 8.290 nan 0.000 0.536 88 G N -1.686 107.116 108.800 0.003 0.000 2.361 88 G HA2 -0.007 3.953 3.960 0.000 0.000 0.294 88 G HA3 -0.007 3.953 3.960 0.000 0.000 0.294 88 G C 0.986 175.888 174.900 0.003 0.000 1.004 88 G CA 1.513 46.614 45.100 0.003 0.000 0.870 88 G HN 1.940 nan 8.290 nan 0.000 0.510 89 V N -0.293 119.623 119.914 0.003 0.000 3.398 89 V HA 0.293 4.413 4.120 0.000 0.000 0.298 89 V C 1.196 177.292 176.094 0.004 0.000 1.496 89 V CA 0.878 63.180 62.300 0.003 0.000 1.044 89 V CB 0.455 32.279 31.823 0.003 0.000 0.880 89 V HN 1.294 nan 8.190 nan 0.000 0.443 90 V N 2.783 122.700 119.914 0.005 0.000 4.828 90 V HA -0.181 3.939 4.120 0.000 0.000 0.429 90 V C 0.687 176.785 176.094 0.007 0.000 0.686 90 V CA 1.835 64.138 62.300 0.006 0.000 1.653 90 V CB -1.356 30.470 31.823 0.005 0.000 1.964 90 V HN 0.869 nan 8.190 nan 0.000 0.484 91 D N 3.099 123.504 120.400 0.008 0.000 2.034 91 D HA 0.030 4.670 4.640 0.000 0.000 0.239 91 D C 0.247 176.554 176.300 0.012 0.000 1.437 91 D CA 0.469 54.475 54.000 0.010 0.000 1.115 91 D CB 0.204 41.010 40.800 0.009 0.000 2.733 91 D HN 0.876 nan 8.370 nan 0.000 0.258 92 L N 1.127 122.356 121.223 0.010 0.000 1.997 92 L HA -0.137 4.203 4.340 0.000 0.000 0.543 92 L C -0.703 176.172 176.870 0.009 0.000 1.001 92 L CA 0.454 55.300 54.840 0.010 0.000 1.210 92 L CB -0.627 41.439 42.059 0.012 0.000 1.886 92 L HN 0.345 nan 8.230 nan 0.000 0.996 93 N N 0.212 118.914 118.700 0.004 0.000 2.765 93 N HA 0.253 4.993 4.740 0.000 0.000 0.256 93 N C 0.535 176.042 175.510 -0.004 0.000 0.985 93 N CA 0.667 53.717 53.050 -0.000 0.000 0.980 93 N CB 0.870 39.357 38.487 -0.001 0.000 1.701 93 N HN 0.704 nan 8.380 nan 0.000 0.683 94 T N -1.524 113.028 114.554 -0.003 0.000 3.822 94 T HA 0.143 4.493 4.350 0.000 0.000 0.318 94 T C -1.245 173.453 174.700 -0.003 0.000 0.894 94 T CA -0.193 61.904 62.100 -0.005 0.000 1.147 94 T CB -0.775 68.088 68.868 -0.009 0.000 1.088 94 T HN -0.058 nan 8.240 nan 0.000 0.529 95 L N 3.412 124.633 121.223 -0.003 0.000 2.752 95 L HA 0.368 4.708 4.340 0.000 0.000 0.251 95 L C -0.250 176.619 176.870 -0.001 0.000 1.436 95 L CA 0.713 55.552 54.840 -0.002 0.000 1.181 95 L CB -1.154 40.904 42.059 -0.002 0.000 1.414 95 L HN 0.100 nan 8.230 nan 0.000 0.448 96 K N -0.320 120.080 120.400 -0.001 0.000 2.328 96 K HA 0.786 5.106 4.320 0.000 0.000 0.246 96 K C 0.580 177.180 176.600 0.000 0.000 0.955 96 K CA 0.011 56.298 56.287 0.000 0.000 0.817 96 K CB 1.949 34.449 32.500 0.001 0.000 1.208 96 K HN 0.049 nan 8.250 nan 0.000 0.432 97 A N 0.942 123.762 122.820 0.001 0.000 1.963 97 A HA 0.287 4.607 4.320 0.000 0.000 0.211 97 A C 1.880 179.465 177.584 0.001 0.000 1.380 97 A CA 0.961 52.999 52.037 0.001 0.000 0.690 97 A CB -1.028 17.972 19.000 0.001 0.000 1.060 97 A HN 0.658 nan 8.150 nan 0.000 0.498 98 A N -0.488 122.333 122.820 0.002 0.000 1.877 98 A HA -0.030 4.290 4.320 0.000 0.000 0.216 98 A C 0.909 178.494 177.584 0.003 0.000 1.186 98 A CA 1.291 53.329 52.037 0.002 0.000 0.620 98 A CB -0.279 18.722 19.000 0.002 0.000 0.822 98 A HN 0.468 nan 8.150 nan 0.000 0.443 99 N N -0.872 117.830 118.700 0.003 0.000 2.410 99 N HA 0.538 5.278 4.740 0.000 0.000 0.287 99 N C -1.790 173.722 175.510 0.004 0.000 1.044 99 N CA -0.189 52.863 53.050 0.004 0.000 0.881 99 N CB 1.917 40.407 38.487 0.005 0.000 1.405 99 N HN 0.403 nan 8.380 nan 0.000 0.490 100 I N 2.032 122.604 120.570 0.003 0.000 2.730 100 I HA 0.312 4.482 4.170 0.000 0.000 0.298 100 I C 0.395 176.513 176.117 0.002 0.000 1.089 100 I CA -0.599 60.702 61.300 0.002 0.000 1.041 100 I CB 2.139 40.139 38.000 0.000 0.000 1.235 100 I HN 0.329 nan 8.210 nan 0.000 0.423 101 I N 4.994 125.564 120.570 0.001 0.000 2.617 101 I HA 0.304 4.474 4.170 0.000 0.000 0.256 101 I C 0.788 176.903 176.117 -0.004 0.000 1.167 101 I CA 1.156 62.456 61.300 0.000 0.000 1.469 101 I CB -0.421 37.579 38.000 -0.000 0.000 1.098 101 I HN 0.824 nan 8.210 nan 0.000 0.436 102 G N 1.948 110.744 108.800 -0.006 0.000 3.450 102 G HA2 -0.162 3.798 3.960 0.000 0.000 0.668 102 G HA3 -0.162 3.798 3.960 0.000 0.000 0.668 102 G C -0.357 174.534 174.900 -0.015 0.000 0.941 102 G CA -0.509 44.585 45.100 -0.009 0.000 0.766 102 G HN 0.099 nan 8.290 nan 0.000 0.451 103 I N 3.581 124.142 120.570 -0.016 0.000 2.321 103 I HA 0.404 4.574 4.170 0.000 0.000 0.291 103 I C 1.152 177.252 176.117 -0.028 0.000 0.998 103 I CA 0.055 61.341 61.300 -0.023 0.000 1.227 103 I CB 1.339 39.326 38.000 -0.022 0.000 1.368 103 I HN 0.855 nan 8.210 nan 0.000 0.466 104 Q N 7.075 126.851 119.800 -0.040 0.000 1.752 104 Q HA 0.161 4.501 4.340 0.000 0.000 0.169 104 Q C -0.145 175.809 176.000 -0.076 0.000 0.747 104 Q CA -0.191 55.583 55.803 -0.048 0.000 0.814 104 Q CB 0.806 29.521 28.738 -0.039 0.000 1.218 104 Q HN 0.521 nan 8.270 nan 0.000 0.384 105 I N 0.913 121.431 120.570 -0.087 0.000 2.562 105 I HA 0.289 4.459 4.170 0.000 0.000 0.301 105 I C 1.375 177.357 176.117 -0.224 0.000 1.003 105 I CA -0.440 60.773 61.300 -0.145 0.000 1.127 105 I CB 1.863 39.795 38.000 -0.113 0.000 1.304 105 I HN 0.172 nan 8.210 nan 0.000 0.446 106 E N 5.889 125.836 120.200 -0.420 0.000 2.035 106 E HA -0.181 4.169 4.350 0.000 0.000 0.204 106 E C -0.493 175.547 176.600 -0.933 0.000 1.025 106 E CA 1.620 57.481 56.400 -0.898 0.000 0.835 106 E CB -0.400 28.408 29.700 -1.486 0.000 0.764 106 E HN 0.665 nan 8.360 nan 0.000 0.457 107 F N -1.904 118.047 119.950 0.000 0.000 2.754 107 F HA 0.684 5.211 4.527 0.000 0.000 0.320 107 F C 0.550 176.351 175.800 0.001 0.000 1.156 107 F CA -0.591 57.409 58.000 0.000 0.000 0.950 107 F CB 1.171 40.170 39.000 -0.000 0.000 1.388 107 F HN 0.094 nan 8.300 nan 0.000 0.485 108 A N 0.038 122.988 122.820 0.216 0.000 2.113 108 A HA 0.587 4.908 4.320 0.000 0.000 0.211 108 A C -0.011 177.631 177.584 0.096 0.000 2.359 108 A CA 0.439 52.546 52.037 0.117 0.000 1.274 108 A CB -0.208 18.835 19.000 0.072 0.000 1.160 108 A HN 0.841 nan 8.150 nan 0.000 0.585 109 K N -0.180 120.260 120.400 0.068 0.000 6.595 109 K HA -0.064 4.256 4.320 0.000 0.000 0.817 109 K C -1.430 175.190 176.600 0.034 0.000 2.257 109 K CA 0.255 56.566 56.287 0.041 0.000 1.680 109 K CB -1.185 31.335 32.500 0.034 0.000 2.220 109 K HN 0.506 nan 8.250 nan 0.000 0.275 110 V N 5.913 125.841 119.914 0.024 0.000 2.630 110 V HA 0.549 4.669 4.120 0.000 0.000 0.305 110 V C 1.181 177.284 176.094 0.014 0.000 1.046 110 V CA -0.817 61.495 62.300 0.020 0.000 0.934 110 V CB 1.378 33.211 31.823 0.017 0.000 1.003 110 V HN 0.613 nan 8.190 nan 0.000 0.451 111 I N 2.530 123.108 120.570 0.013 0.000 3.747 111 I HA 0.644 4.814 4.170 0.000 0.000 0.250 111 I C -0.159 175.963 176.117 0.009 0.000 1.364 111 I CA -0.593 60.713 61.300 0.010 0.000 0.808 111 I CB 1.064 39.070 38.000 0.010 0.000 1.706 111 I HN 0.717 nan 8.210 nan 0.000 0.795 112 L N -1.185 120.042 121.223 0.007 0.000 2.341 112 L HA 0.917 5.257 4.340 0.000 0.000 0.267 112 L C -0.340 176.534 176.870 0.006 0.000 1.009 112 L CA -0.332 54.512 54.840 0.006 0.000 0.819 112 L CB 1.834 43.896 42.059 0.005 0.000 1.323 112 L HN 0.892 nan 8.230 nan 0.000 0.425 113 A N 2.212 125.036 122.820 0.006 0.000 1.567 113 A HA 0.694 5.014 4.320 0.000 0.000 0.151 113 A C 0.871 178.458 177.584 0.005 0.000 1.545 113 A CA 0.397 52.437 52.037 0.006 0.000 2.268 113 A CB -0.953 18.051 19.000 0.007 0.000 2.334 113 A HN 0.990 nan 8.150 nan 0.000 1.256 114 G N 0.037 108.840 108.800 0.005 0.000 2.467 114 G HA2 0.392 4.352 3.960 0.000 0.000 0.243 114 G HA3 0.392 4.352 3.960 0.000 0.000 0.243 114 G C -0.188 174.714 174.900 0.004 0.000 1.521 114 G CA 0.306 45.409 45.100 0.004 0.000 1.055 114 G HN 0.436 nan 8.290 nan 0.000 0.553 115 E N -0.373 119.830 120.200 0.004 0.000 2.290 115 E HA 0.345 4.695 4.350 0.000 0.000 0.277 115 E C 0.722 177.324 176.600 0.004 0.000 1.035 115 E CA -0.230 56.172 56.400 0.003 0.000 0.873 115 E CB 0.936 30.638 29.700 0.003 0.000 1.029 115 E HN 0.296 nan 8.360 nan 0.000 0.419 116 V N 2.074 121.990 119.914 0.003 0.000 3.653 116 V HA 0.322 4.442 4.120 0.000 0.000 0.282 116 V C 1.522 177.618 176.094 0.003 0.000 0.993 116 V CA -0.185 62.117 62.300 0.004 0.000 0.986 116 V CB 0.161 31.986 31.823 0.003 0.000 1.249 116 V HN 0.884 nan 8.190 nan 0.000 0.423 117 T N -1.327 113.229 114.554 0.003 0.000 3.783 117 T HA 0.097 4.447 4.350 0.000 0.000 0.438 117 T C 0.883 175.585 174.700 0.003 0.000 1.119 117 T CA 1.605 63.707 62.100 0.003 0.000 1.099 117 T CB 0.383 69.253 68.868 0.003 0.000 1.429 117 T HN 1.534 nan 8.240 nan 0.000 0.503 118 T N -1.328 113.228 114.554 0.003 0.000 3.661 118 T HA 0.294 4.644 4.350 0.000 0.000 0.287 118 T C -2.982 171.720 174.700 0.002 0.000 0.892 118 T CA -0.027 62.074 62.100 0.002 0.000 0.775 118 T CB -0.379 68.490 68.868 0.002 0.000 1.216 118 T HN 0.776 nan 8.240 nan 0.000 0.850 119 P HA 0.725 nan 4.420 nan 0.000 0.379 119 P C -2.030 175.271 177.300 0.003 0.000 1.503 119 P CA -0.563 62.539 63.100 0.003 0.000 1.445 119 P CB 2.827 34.529 31.700 0.002 0.000 2.698 120 V N 1.240 121.156 119.914 0.003 0.000 3.678 120 V HA 0.151 4.271 4.120 0.000 0.000 0.238 120 V C -0.861 175.235 176.094 0.004 0.000 1.328 120 V CA -0.187 62.115 62.300 0.004 0.000 1.037 120 V CB 0.900 32.726 31.823 0.004 0.000 0.979 120 V HN 0.644 nan 8.190 nan 0.000 0.487 121 T N 4.628 119.185 114.554 0.004 0.000 4.098 121 T HA 0.283 4.633 4.350 0.000 0.000 0.291 121 T C 0.285 174.989 174.700 0.006 0.000 1.440 121 T CA -0.042 62.061 62.100 0.005 0.000 1.164 121 T CB -0.207 68.664 68.868 0.005 0.000 1.313 121 T HN 0.916 nan 8.240 nan 0.000 0.951 122 V N 2.148 122.065 119.914 0.006 0.000 2.509 122 V HA 0.220 4.340 4.120 0.000 0.000 0.297 122 V C 0.723 176.823 176.094 0.009 0.000 1.014 122 V CA -0.210 62.094 62.300 0.007 0.000 1.127 122 V CB -0.552 31.275 31.823 0.007 0.000 0.925 122 V HN 0.631 nan 8.190 nan 0.000 0.480 123 R N 2.794 123.301 120.500 0.011 0.000 3.474 123 R HA 0.809 5.149 4.340 0.000 0.000 0.224 123 R C 1.037 177.347 176.300 0.018 0.000 1.554 123 R CA -0.546 55.562 56.100 0.014 0.000 0.952 123 R CB 0.632 30.940 30.300 0.014 0.000 1.691 123 R HN 0.951 nan 8.270 nan 0.000 0.512 124 G N 0.407 109.221 108.800 0.023 0.000 2.148 124 G HA2 -0.182 3.778 3.960 0.000 0.000 0.203 124 G HA3 -0.182 3.778 3.960 0.000 0.000 0.203 124 G C 0.386 175.311 174.900 0.042 0.000 0.993 124 G CA 0.056 45.175 45.100 0.031 0.000 0.661 124 G HN 0.501 nan 8.290 nan 0.000 0.518 125 L N -2.690 118.554 121.223 0.036 0.000 5.249 125 L HA -0.366 3.974 4.340 0.000 0.000 0.053 125 L C 1.507 178.393 176.870 0.026 0.000 3.314 125 L CA 2.953 57.815 54.840 0.036 0.000 1.313 125 L CB -1.451 40.647 42.059 0.064 0.000 3.104 125 L HN 2.085 nan 8.230 nan 0.000 1.002 126 R N -0.327 120.191 120.500 0.030 0.000 3.360 126 R HA -0.012 4.328 4.340 0.000 0.000 0.648 126 R C -0.414 175.890 176.300 0.007 0.000 0.241 126 R CA 1.922 58.034 56.100 0.020 0.000 1.988 126 R CB -1.420 28.897 30.300 0.030 0.000 0.834 126 R HN 1.340 nan 8.270 nan 0.000 0.634 127 V N -6.020 113.897 119.914 0.006 0.000 3.446 127 V HA 0.875 4.995 4.120 0.000 0.000 0.315 127 V C 0.085 176.180 176.094 0.002 0.000 1.645 127 V CA 0.264 62.565 62.300 0.001 0.000 0.937 127 V CB 0.620 32.439 31.823 -0.006 0.000 0.999 127 V HN 2.419 nan 8.190 nan 0.000 0.484 128 T N -2.740 111.814 114.554 -0.001 0.000 0.545 128 T HA -0.122 4.228 4.350 0.000 0.000 0.774 128 T C 0.157 174.857 174.700 -0.000 0.000 0.992 128 T CA 0.434 62.534 62.100 -0.000 0.000 4.076 128 T CB -0.735 68.134 68.868 0.002 0.000 2.303 128 T HN 1.402 nan 8.240 nan 0.000 0.398 129 K N 1.014 121.413 120.400 -0.001 0.000 2.148 129 K HA -0.021 4.299 4.320 0.000 0.000 0.204 129 K C 2.438 179.038 176.600 0.001 0.000 1.050 129 K CA 1.933 58.220 56.287 -0.001 0.000 0.942 129 K CB -1.045 31.455 32.500 -0.001 0.000 0.724 129 K HN 0.804 nan 8.250 nan 0.000 0.446 130 G N 0.609 109.410 108.800 0.001 0.000 2.442 130 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 130 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 130 G C 1.470 176.372 174.900 0.003 0.000 1.141 130 G CA 1.063 46.164 45.100 0.003 0.000 0.763 130 G HN 0.444 nan 8.290 nan 0.000 0.554 131 A N 0.624 123.446 122.820 0.003 0.000 1.831 131 A HA 0.151 4.471 4.320 0.000 0.000 0.213 131 A C 2.282 179.867 177.584 0.003 0.000 1.223 131 A CA 1.570 53.609 52.037 0.004 0.000 0.604 131 A CB -0.622 18.381 19.000 0.005 0.000 0.878 131 A HN 0.272 nan 8.150 nan 0.000 0.450 132 R N -0.159 120.342 120.500 0.002 0.000 2.174 132 R HA -0.193 4.147 4.340 0.000 0.000 0.253 132 R C 1.617 177.918 176.300 0.001 0.000 1.165 132 R CA 1.751 57.851 56.100 0.001 0.000 0.984 132 R CB -0.303 29.997 30.300 -0.000 0.000 0.873 132 R HN 0.452 nan 8.270 nan 0.000 0.456 133 A N -1.444 121.377 122.820 0.001 0.000 2.348 133 A HA 0.417 4.737 4.320 0.000 0.000 0.224 133 A C 1.347 178.932 177.584 0.002 0.000 1.227 133 A CA 0.465 52.502 52.037 0.001 0.000 0.885 133 A CB 0.452 19.452 19.000 0.001 0.000 0.933 133 A HN 0.457 nan 8.150 nan 0.000 0.506 134 A N -0.424 122.397 122.820 0.002 0.000 2.009 134 A HA 0.349 4.669 4.320 0.000 0.000 0.197 134 A C 1.536 179.122 177.584 0.003 0.000 1.471 134 A CA 0.517 52.556 52.037 0.002 0.000 0.973 134 A CB -0.127 18.875 19.000 0.003 0.000 1.020 134 A HN 0.313 nan 8.150 nan 0.000 0.476 135 I N 1.353 121.925 120.570 0.003 0.000 3.111 135 I HA -0.119 4.051 4.170 0.000 0.000 0.272 135 I C 1.850 177.969 176.117 0.003 0.000 1.268 135 I CA 1.162 62.464 61.300 0.004 0.000 1.467 135 I CB -0.362 37.641 38.000 0.004 0.000 1.087 135 I HN 0.560 nan 8.210 nan 0.000 0.467 136 E N 2.309 122.511 120.200 0.002 0.000 2.501 136 E HA -0.142 4.208 4.350 0.000 0.000 0.203 136 E C 1.862 178.463 176.600 0.002 0.000 1.072 136 E CA 0.845 57.246 56.400 0.002 0.000 0.885 136 E CB -0.164 29.537 29.700 0.001 0.000 0.813 136 E HN 0.498 nan 8.360 nan 0.000 0.556 137 A N 0.741 123.563 122.820 0.002 0.000 2.209 137 A HA 0.393 4.713 4.320 0.000 0.000 0.212 137 A C 0.998 178.584 177.584 0.002 0.000 1.158 137 A CA 0.737 52.775 52.037 0.002 0.000 0.742 137 A CB -0.032 18.969 19.000 0.002 0.000 0.790 137 A HN 0.475 nan 8.150 nan 0.000 0.472 138 A N -3.224 119.597 122.820 0.002 0.000 2.608 138 A HA 0.554 4.874 4.320 0.000 0.000 0.292 138 A C 0.586 178.171 177.584 0.003 0.000 1.066 138 A CA 0.017 52.056 52.037 0.002 0.000 0.676 138 A CB -0.398 18.603 19.000 0.002 0.000 1.277 138 A HN 1.802 nan 8.150 nan 0.000 0.413 139 G N 0.686 109.487 108.800 0.003 0.000 2.196 139 G HA2 0.134 4.094 3.960 0.000 0.000 0.261 139 G HA3 0.134 4.094 3.960 0.000 0.000 0.261 139 G C 1.279 176.181 174.900 0.003 0.000 0.832 139 G CA 1.278 46.380 45.100 0.003 0.000 1.246 139 G HN 2.210 nan 8.290 nan 0.000 0.383 140 G N 1.118 109.920 108.800 0.003 0.000 2.900 140 G HA2 -0.073 3.887 3.960 0.000 0.000 0.212 140 G HA3 -0.073 3.887 3.960 0.000 0.000 0.212 140 G C 0.893 175.795 174.900 0.004 0.000 1.359 140 G CA 1.271 46.373 45.100 0.003 0.000 0.800 140 G HN 1.459 nan 8.290 nan 0.000 0.680 141 K N -1.184 119.218 120.400 0.004 0.000 7.154 141 K HA -0.194 4.126 4.320 0.000 0.000 0.575 141 K C 0.777 177.380 176.600 0.006 0.000 2.583 141 K CA 1.381 57.671 56.287 0.005 0.000 2.027 141 K CB -0.277 32.226 32.500 0.006 0.000 2.075 141 K HN 0.771 nan 8.250 nan 0.000 0.267 142 I N -1.617 118.957 120.570 0.006 0.000 4.578 142 I HA 0.150 4.320 4.170 0.000 0.000 0.296 142 I C 0.364 176.487 176.117 0.010 0.000 1.136 142 I CA 0.033 61.338 61.300 0.007 0.000 1.344 142 I CB -0.285 37.717 38.000 0.003 0.000 1.712 142 I HN 0.898 nan 8.210 nan 0.000 0.460 143 E N 3.883 124.088 120.200 0.008 0.000 7.265 143 E HA -0.289 4.061 4.350 0.000 0.000 0.164 143 E C -1.006 175.601 176.600 0.012 0.000 1.481 143 E CA 1.744 58.150 56.400 0.010 0.000 2.570 143 E CB -1.140 28.568 29.700 0.012 0.000 1.722 143 E HN 0.785 nan 8.360 nan 0.000 0.432 144 E N 0.000 120.209 120.200 0.015 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.412 56.400 0.020 0.000 0.976 144 E CB 0.000 29.706 29.700 0.009 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440