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 2qox_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G N 0.129 108.929 108.800 -0.001 0.000 2.305 7 G HA2 0.118 4.078 3.960 0.000 0.000 0.287 7 G HA3 0.118 4.078 3.960 0.000 0.000 0.287 7 G C 0.402 175.302 174.900 -0.001 0.000 1.036 7 G CA 1.246 46.345 45.100 -0.001 0.000 0.887 7 G HN 1.969 nan 8.290 nan 0.000 0.505 8 S N -1.074 114.626 115.700 -0.001 0.000 2.680 8 S HA 0.750 5.220 4.470 0.000 0.000 0.262 8 S C -0.329 174.270 174.600 -0.001 0.000 1.138 8 S CA 1.162 59.362 58.200 -0.001 0.000 1.072 8 S CB 1.518 64.718 63.200 -0.000 0.000 1.097 8 S HN 1.685 nan 8.310 nan 0.000 0.468 9 T N 3.473 118.026 114.554 -0.001 0.000 2.674 9 T HA 0.452 4.802 4.350 0.000 0.000 0.249 9 T C -1.759 172.940 174.700 -0.001 0.000 2.148 9 T CA 0.167 62.267 62.100 -0.001 0.000 0.927 9 T CB -0.378 68.489 68.868 -0.001 0.000 2.298 9 T HN 1.093 nan 8.240 nan 0.000 0.367 10 R N 0.402 120.902 120.500 -0.001 0.000 3.829 10 R HA 0.105 4.445 4.340 0.000 0.000 0.511 10 R C -0.613 175.686 176.300 -0.002 0.000 0.243 10 R CA 0.836 56.935 56.100 -0.002 0.000 1.594 10 R CB -1.345 28.954 30.300 -0.002 0.000 1.067 10 R HN 0.994 nan 8.270 nan 0.000 0.536 11 N N -1.695 117.004 118.700 -0.002 0.000 3.545 11 N HA 0.286 5.026 4.740 0.000 0.000 0.227 11 N C -0.032 175.477 175.510 -0.003 0.000 1.380 11 N CA 0.191 53.240 53.050 -0.002 0.000 0.892 11 N CB 1.182 39.667 38.487 -0.002 0.000 1.441 11 N HN 0.626 nan 8.380 nan 0.000 0.497 12 G N 1.028 109.827 108.800 -0.003 0.000 2.522 12 G HA2 0.277 4.237 3.960 0.000 0.000 0.223 12 G HA3 0.277 4.237 3.960 0.000 0.000 0.223 12 G C 0.335 175.233 174.900 -0.004 0.000 1.565 12 G CA 0.802 45.900 45.100 -0.004 0.000 1.053 12 G HN 0.692 nan 8.290 nan 0.000 0.547 13 R N -2.447 118.050 120.500 -0.005 0.000 3.474 13 R HA 0.370 4.710 4.340 0.000 0.000 0.224 13 R C 1.333 177.630 176.300 -0.004 0.000 1.554 13 R CA -0.037 56.061 56.100 -0.004 0.000 0.952 13 R CB -0.373 29.924 30.300 -0.005 0.000 1.691 13 R HN 0.377 nan 8.270 nan 0.000 0.512 14 D N 0.245 120.642 120.400 -0.005 0.000 2.120 14 D HA 0.012 4.652 4.640 0.000 0.000 0.216 14 D C -0.442 175.855 176.300 -0.005 0.000 0.999 14 D CA 2.297 56.294 54.000 -0.004 0.000 0.903 14 D CB -0.230 40.568 40.800 -0.004 0.000 1.104 14 D HN 0.406 nan 8.370 nan 0.000 0.466 15 S N 0.491 116.187 115.700 -0.007 0.000 3.430 15 S HA -0.130 4.340 4.470 0.000 0.000 0.442 15 S C 0.806 175.403 174.600 -0.006 0.000 0.845 15 S CA 0.236 58.431 58.200 -0.008 0.000 1.357 15 S CB -0.760 62.435 63.200 -0.008 0.000 0.925 15 S HN 0.282 nan 8.310 nan 0.000 0.642 16 E N 1.885 122.081 120.200 -0.006 0.000 2.051 16 E HA -0.001 4.349 4.350 0.000 0.000 0.192 16 E C 1.451 178.049 176.600 -0.003 0.000 0.991 16 E CA 0.903 57.300 56.400 -0.004 0.000 0.799 16 E CB -0.785 28.912 29.700 -0.004 0.000 0.748 16 E HN 1.525 nan 8.360 nan 0.000 0.449 17 A N 1.659 124.477 122.820 -0.004 0.000 2.253 17 A HA -0.247 4.073 4.320 0.000 0.000 0.278 17 A C 0.317 177.905 177.584 0.006 0.000 1.381 17 A CA 1.627 53.664 52.037 0.000 0.000 0.771 17 A CB -1.445 17.556 19.000 0.001 0.000 1.092 17 A HN 0.163 nan 8.150 nan 0.000 0.360 18 K N -1.100 119.302 120.400 0.004 0.000 1.956 18 K HA 0.709 5.029 4.320 0.000 0.000 0.245 18 K C -0.200 176.409 176.600 0.014 0.000 1.015 18 K CA -0.798 55.494 56.287 0.009 0.000 0.864 18 K CB 0.450 32.950 32.500 -0.001 0.000 1.570 18 K HN 0.270 nan 8.250 nan 0.000 0.577 19 R N 1.348 121.856 120.500 0.013 0.000 2.242 19 R HA 0.327 4.667 4.340 0.000 0.000 0.334 19 R C -0.660 175.616 176.300 -0.040 0.000 1.071 19 R CA 0.201 56.316 56.100 0.025 0.000 0.922 19 R CB -0.291 30.028 30.300 0.032 0.000 1.023 19 R HN 0.308 nan 8.270 nan 0.000 0.458 20 L N 2.357 123.542 121.223 -0.064 0.000 2.599 20 L HA 0.486 4.826 4.340 0.000 0.000 0.241 20 L C 0.487 177.169 176.870 -0.312 0.000 1.207 20 L CA -0.503 54.261 54.840 -0.126 0.000 0.987 20 L CB 1.038 43.073 42.059 -0.041 0.000 1.318 20 L HN 0.887 nan 8.230 nan 0.000 0.458 21 G N 0.866 109.292 108.800 -0.623 0.000 2.419 21 G HA2 -0.079 3.881 3.960 0.000 0.000 0.228 21 G HA3 -0.079 3.881 3.960 0.000 0.000 0.228 21 G C -0.170 174.400 174.900 -0.549 0.000 1.177 21 G CA -0.458 43.838 45.100 -1.341 0.000 0.876 21 G HN 0.243 nan 8.290 nan 0.000 0.493 22 V N -0.266 119.457 119.914 -0.317 0.000 2.678 22 V HA 0.363 4.483 4.120 0.000 0.000 0.304 22 V C 1.229 177.391 176.094 0.114 0.000 1.086 22 V CA 0.584 62.876 62.300 -0.014 0.000 1.246 22 V CB 0.191 31.941 31.823 -0.122 0.000 0.861 22 V HN 2.279 nan 8.190 nan 0.000 0.491 23 K N 2.020 122.652 120.400 0.387 0.000 2.284 23 K HA -0.311 4.009 4.320 0.000 0.000 0.253 23 K C 0.191 176.950 176.600 0.264 0.000 1.569 23 K CA 1.208 57.720 56.287 0.375 0.000 0.772 23 K CB -0.716 31.883 32.500 0.165 0.000 0.801 23 K HN 1.539 nan 8.250 nan 0.000 0.913 24 R N 1.304 121.931 120.500 0.211 0.000 2.486 24 R HA 0.143 4.483 4.340 0.000 0.000 0.304 24 R C -0.762 175.720 176.300 0.302 0.000 0.913 24 R CA 1.379 57.598 56.100 0.198 0.000 1.124 24 R CB -0.638 29.746 30.300 0.140 0.000 0.891 24 R HN 0.462 nan 8.270 nan 0.000 0.410 25 F N 1.666 121.651 119.950 0.059 0.000 2.691 25 F HA 0.485 5.012 4.527 0.000 0.000 0.334 25 F C 1.577 177.395 175.800 0.030 0.000 1.107 25 F CA -0.808 57.220 58.000 0.046 0.000 0.991 25 F CB 1.630 40.659 39.000 0.048 0.000 1.400 25 F HN 0.596 nan 8.300 nan 0.000 0.503 26 G N 0.237 108.791 108.800 -0.409 0.000 2.516 26 G HA2 -0.042 3.918 3.960 0.000 0.000 0.221 26 G HA3 -0.042 3.918 3.960 0.000 0.000 0.221 26 G C 1.139 175.982 174.900 -0.095 0.000 1.107 26 G CA 0.488 45.416 45.100 -0.287 0.000 0.747 26 G HN 1.404 nan 8.290 nan 0.000 0.567 27 G N 0.069 108.881 108.800 0.020 0.000 2.450 27 G HA2 -0.290 3.670 3.960 0.000 0.000 0.302 27 G HA3 -0.290 3.670 3.960 0.000 0.000 0.302 27 G C 0.360 175.276 174.900 0.027 0.000 0.957 27 G CA 0.832 45.977 45.100 0.076 0.000 1.005 27 G HN 0.658 nan 8.290 nan 0.000 0.514 28 E N -0.220 119.973 120.200 -0.012 0.000 2.478 28 E HA 0.287 4.637 4.350 0.000 0.000 0.262 28 E C 1.922 178.527 176.600 0.009 0.000 1.243 28 E CA 0.530 56.919 56.400 -0.018 0.000 1.039 28 E CB -0.043 29.631 29.700 -0.043 0.000 0.983 28 E HN 0.123 nan 8.360 nan 0.000 0.479 29 S N -0.996 114.711 115.700 0.013 0.000 2.434 29 S HA -0.151 4.319 4.470 0.000 0.000 0.243 29 S C 0.390 175.019 174.600 0.049 0.000 1.045 29 S CA 1.187 59.414 58.200 0.045 0.000 1.019 29 S CB -0.251 62.972 63.200 0.039 0.000 0.811 29 S HN 0.430 nan 8.310 nan 0.000 0.485 30 V N 0.270 120.159 119.914 -0.043 0.000 3.678 30 V HA 0.239 4.359 4.120 0.000 0.000 0.238 30 V C -0.402 175.574 176.094 -0.197 0.000 1.328 30 V CA -0.475 61.700 62.300 -0.209 0.000 1.037 30 V CB 0.201 31.727 31.823 -0.495 0.000 0.979 30 V HN 0.194 nan 8.190 nan 0.000 0.487 31 L N 5.104 126.261 121.223 -0.111 0.000 2.428 31 L HA 0.842 5.182 4.340 0.000 0.000 0.190 31 L C 1.804 178.627 176.870 -0.078 0.000 1.255 31 L CA 1.683 56.502 54.840 -0.036 0.000 0.848 31 L CB 0.014 42.143 42.059 0.117 0.000 1.088 31 L HN 0.917 nan 8.230 nan 0.000 0.500 32 A N -3.069 119.727 122.820 -0.041 0.000 2.127 32 A HA 0.268 4.588 4.320 0.000 0.000 0.175 32 A C 1.506 179.071 177.584 -0.032 0.000 2.115 32 A CA 0.753 52.757 52.037 -0.056 0.000 1.590 32 A CB -1.057 17.919 19.000 -0.040 0.000 1.457 32 A HN 0.652 nan 8.150 nan 0.000 0.310 33 G N -0.721 108.069 108.800 -0.017 0.000 2.413 33 G HA2 -0.064 3.896 3.960 0.000 0.000 0.259 33 G HA3 -0.064 3.896 3.960 0.000 0.000 0.259 33 G C 0.575 175.444 174.900 -0.051 0.000 1.003 33 G CA 1.794 46.856 45.100 -0.063 0.000 0.629 33 G HN 2.379 nan 8.290 nan 0.000 0.548 34 S N -1.861 113.822 115.700 -0.028 0.000 2.635 34 S HA 0.319 4.789 4.470 0.000 0.000 0.327 34 S C -0.024 174.576 174.600 0.001 0.000 0.917 34 S CA 0.335 58.539 58.200 0.007 0.000 0.827 34 S CB 0.296 63.522 63.200 0.043 0.000 1.065 34 S HN 1.162 nan 8.310 nan 0.000 0.474 35 I N 5.529 126.100 120.570 0.002 0.000 3.883 35 I HA 0.440 4.610 4.170 0.000 0.000 0.326 35 I C 0.144 176.268 176.117 0.011 0.000 1.283 35 I CA -0.312 60.988 61.300 -0.001 0.000 1.161 35 I CB 0.014 38.007 38.000 -0.011 0.000 1.012 35 I HN 0.727 nan 8.210 nan 0.000 0.421 36 I N 2.683 123.266 120.570 0.022 0.000 3.311 36 I HA -0.163 4.007 4.170 0.000 0.000 0.304 36 I C 0.422 176.567 176.117 0.047 0.000 1.245 36 I CA 0.306 61.623 61.300 0.029 0.000 1.369 36 I CB -0.429 37.592 38.000 0.034 0.000 1.433 36 I HN 0.016 nan 8.210 nan 0.000 0.525 37 V N 7.233 127.178 119.914 0.052 0.000 3.665 37 V HA 0.363 4.483 4.120 0.000 0.000 0.279 37 V C 1.135 177.336 176.094 0.178 0.000 1.000 37 V CA -0.747 61.618 62.300 0.109 0.000 0.935 37 V CB 0.868 32.695 31.823 0.007 0.000 1.240 37 V HN 0.901 nan 8.190 nan 0.000 0.418 38 R N -0.897 119.812 120.500 0.348 0.000 4.000 38 R HA -0.179 4.161 4.340 0.000 0.000 0.348 38 R C 0.149 176.465 176.300 0.026 0.000 1.204 38 R CA 1.415 57.641 56.100 0.210 0.000 0.987 38 R CB -2.357 27.990 30.300 0.078 0.000 1.446 38 R HN 0.989 nan 8.270 nan 0.000 0.555 39 Q N -0.304 119.462 119.800 -0.056 0.000 2.882 39 Q HA 0.635 4.975 4.340 0.000 0.000 0.315 39 Q C -0.177 175.526 176.000 -0.495 0.000 1.004 39 Q CA -0.767 54.886 55.803 -0.249 0.000 0.777 39 Q CB 1.784 30.454 28.738 -0.114 0.000 1.506 39 Q HN -0.009 nan 8.270 nan 0.000 0.489 40 R N -1.266 118.949 120.500 -0.475 0.000 2.390 40 R HA 0.193 4.533 4.340 0.000 0.000 0.201 40 R C 0.830 176.528 176.300 -1.003 0.000 0.908 40 R CA 1.145 56.829 56.100 -0.693 0.000 1.480 40 R CB -0.011 29.843 30.300 -0.744 0.000 1.681 40 R HN 0.808 nan 8.270 nan 0.000 0.464 41 G N -0.760 107.718 108.800 -0.537 0.000 2.720 41 G HA2 -0.015 3.945 3.960 0.000 0.000 0.204 41 G HA3 -0.015 3.945 3.960 0.000 0.000 0.204 41 G C 0.968 175.881 174.900 0.023 0.000 1.113 41 G CA 0.759 45.756 45.100 -0.171 0.000 0.805 41 G HN 0.189 nan 8.290 nan 0.000 0.536 42 T N 1.042 115.579 114.554 -0.029 0.000 2.822 42 T HA -0.009 4.341 4.350 0.000 0.000 0.270 42 T C 0.845 175.583 174.700 0.064 0.000 1.064 42 T CA 1.065 63.183 62.100 0.029 0.000 1.131 42 T CB 0.001 68.874 68.868 0.008 0.000 0.858 42 T HN 0.057 nan 8.240 nan 0.000 0.483 43 K N 0.584 120.993 120.400 0.015 0.000 3.306 43 K HA 0.266 4.586 4.320 0.000 0.000 0.169 43 K C -1.089 175.490 176.600 -0.034 0.000 1.110 43 K CA -0.574 55.735 56.287 0.037 0.000 0.783 43 K CB -0.094 32.427 32.500 0.036 0.000 0.958 43 K HN 0.149 nan 8.250 nan 0.000 0.581 44 F N 4.074 123.924 119.950 -0.167 0.000 2.623 44 F HA -0.081 4.446 4.527 0.000 0.000 0.383 44 F C 1.713 177.243 175.800 -0.450 0.000 1.077 44 F CA 0.168 57.929 58.000 -0.398 0.000 1.268 44 F CB 0.434 38.907 39.000 -0.879 0.000 1.053 44 F HN 0.349 nan 8.300 nan 0.000 0.571 45 H N 3.230 122.211 119.070 -0.148 0.000 2.929 45 H HA 0.510 5.066 4.556 0.000 0.000 0.358 45 H C -0.266 175.013 175.328 -0.082 0.000 1.111 45 H CA -0.248 55.749 56.048 -0.085 0.000 1.409 45 H CB 0.079 29.826 29.762 -0.025 0.000 1.373 45 H HN 0.748 nan 8.280 nan 0.000 0.610 46 A N 0.740 123.543 122.820 -0.027 0.000 2.452 46 A HA 0.559 4.879 4.320 0.000 0.000 0.294 46 A C 0.346 177.970 177.584 0.067 0.000 1.010 46 A CA 0.180 52.248 52.037 0.051 0.000 0.613 46 A CB 0.253 19.404 19.000 0.253 0.000 1.363 46 A HN 1.789 nan 8.150 nan 0.000 0.463 47 G N -0.786 108.056 108.800 0.070 0.000 2.682 47 G HA2 0.218 4.178 3.960 0.000 0.000 0.256 47 G HA3 0.218 4.178 3.960 0.000 0.000 0.256 47 G C 1.292 176.221 174.900 0.048 0.000 1.333 47 G CA 1.449 46.579 45.100 0.049 0.000 0.904 47 G HN 2.454 nan 8.290 nan 0.000 0.569 48 A N 0.059 122.905 122.820 0.043 0.000 2.131 48 A HA 0.039 4.359 4.320 0.000 0.000 0.220 48 A C 1.462 179.081 177.584 0.058 0.000 1.158 48 A CA 2.104 54.167 52.037 0.043 0.000 0.665 48 A CB -0.735 18.292 19.000 0.045 0.000 0.795 48 A HN 1.441 nan 8.150 nan 0.000 0.460 49 N N -1.044 117.701 118.700 0.075 0.000 2.447 49 N HA 0.457 5.197 4.740 0.000 0.000 0.271 49 N C 0.289 175.864 175.510 0.108 0.000 1.226 49 N CA 0.498 53.618 53.050 0.118 0.000 0.980 49 N CB 1.734 40.284 38.487 0.104 0.000 1.206 49 N HN 0.501 nan 8.380 nan 0.000 0.558 50 V N -5.472 114.532 119.914 0.150 0.000 6.977 50 V HA 0.337 4.457 4.120 0.000 0.000 0.059 50 V C 1.324 177.515 176.094 0.163 0.000 0.824 50 V CA 0.304 62.693 62.300 0.148 0.000 0.593 50 V CB -1.328 30.558 31.823 0.104 0.000 1.032 50 V HN 0.893 nan 8.190 nan 0.000 0.734 51 G N -0.059 108.805 108.800 0.107 0.000 5.431 51 G HA2 -0.384 3.576 3.960 0.000 0.000 0.322 51 G HA3 -0.384 3.576 3.960 0.000 0.000 0.322 51 G C 1.822 176.767 174.900 0.075 0.000 1.370 51 G CA 2.265 47.474 45.100 0.181 0.000 0.963 51 G HN 2.464 nan 8.290 nan 0.000 0.797 52 C N 2.403 121.742 119.300 0.065 0.000 4.165 52 C HA 0.026 4.486 4.460 0.000 0.000 0.299 52 C C 1.861 176.872 174.990 0.035 0.000 1.445 52 C CA 0.854 59.879 59.018 0.012 0.000 2.029 52 C CB -2.066 25.606 27.740 -0.114 0.000 1.288 52 C HN 2.399 nan 8.230 nan 0.000 0.752 53 G N 0.384 109.217 108.800 0.054 0.000 2.680 53 G HA2 0.207 4.167 3.960 0.000 0.000 0.274 53 G HA3 0.207 4.167 3.960 0.000 0.000 0.274 53 G C 0.863 175.749 174.900 -0.023 0.000 1.292 53 G CA 0.216 45.334 45.100 0.029 0.000 1.007 53 G HN 0.843 nan 8.290 nan 0.000 0.578 54 R N -0.131 120.340 120.500 -0.048 0.000 2.140 54 R HA -0.167 4.173 4.340 0.000 0.000 0.250 54 R C 1.390 177.536 176.300 -0.257 0.000 1.150 54 R CA 1.879 57.918 56.100 -0.103 0.000 0.966 54 R CB -0.240 30.015 30.300 -0.076 0.000 0.869 54 R HN 0.686 nan 8.270 nan 0.000 0.445 55 D N -0.938 119.316 120.400 -0.243 0.000 2.460 55 D HA -0.009 4.631 4.640 0.000 0.000 0.229 55 D C -0.022 176.071 176.300 -0.345 0.000 1.170 55 D CA -0.248 53.529 54.000 -0.372 0.000 0.827 55 D CB -0.147 40.545 40.800 -0.180 0.000 0.973 55 D HN 0.272 nan 8.370 nan 0.000 0.496 56 H N -1.937 117.104 119.070 -0.048 0.000 4.492 56 H HA -0.209 4.347 4.556 0.000 0.000 0.142 56 H C 0.053 175.351 175.328 -0.049 0.000 0.772 56 H CA 1.293 57.300 56.048 -0.069 0.000 1.239 56 H CB -2.605 27.104 29.762 -0.089 0.000 0.868 56 H HN 0.275 nan 8.280 nan 0.000 0.450 57 T N 4.560 119.141 114.554 0.046 0.000 2.830 57 T HA 0.032 4.382 4.350 0.000 0.000 0.282 57 T C 1.091 175.816 174.700 0.042 0.000 1.024 57 T CA -0.119 61.996 62.100 0.025 0.000 1.144 57 T CB 0.381 69.244 68.868 -0.008 0.000 1.035 57 T HN 0.094 nan 8.240 nan 0.000 0.507 58 L N 4.982 126.223 121.223 0.031 0.000 2.418 58 L HA 0.165 4.505 4.340 0.000 0.000 0.274 58 L C 1.247 178.163 176.870 0.078 0.000 1.135 58 L CA 0.127 54.999 54.840 0.054 0.000 0.870 58 L CB -0.914 41.149 42.059 0.006 0.000 1.154 58 L HN 0.686 nan 8.230 nan 0.000 0.462 59 F N 4.328 124.276 119.950 -0.003 0.000 1.990 59 F HA -0.037 4.490 4.527 0.000 0.000 0.297 59 F C 1.326 177.130 175.800 0.007 0.000 1.199 59 F CA 1.752 59.754 58.000 0.003 0.000 1.184 59 F CB 0.225 39.230 39.000 0.007 0.000 0.956 59 F HN 0.681 nan 8.300 nan 0.000 0.503 60 A N 0.352 123.412 122.820 0.400 0.000 3.033 60 A HA -0.054 4.266 4.320 0.000 0.000 0.262 60 A C 0.418 178.241 177.584 0.397 0.000 1.301 60 A CA 0.299 52.479 52.037 0.239 0.000 0.727 60 A CB -2.083 16.950 19.000 0.054 0.000 1.094 60 A HN 0.454 nan 8.150 nan 0.000 0.374 61 K N 1.353 122.042 120.400 0.482 0.000 2.990 61 K HA 0.576 4.896 4.320 0.000 0.000 0.348 61 K C 1.601 178.334 176.600 0.223 0.000 1.055 61 K CA 0.733 57.251 56.287 0.386 0.000 1.075 61 K CB -0.299 32.276 32.500 0.124 0.000 0.940 61 K HN 2.057 nan 8.250 nan 0.000 0.452 62 A N 1.561 124.464 122.820 0.138 0.000 2.653 62 A HA -0.126 4.194 4.320 0.000 0.000 0.227 62 A C -0.359 177.270 177.584 0.076 0.000 1.066 62 A CA 0.469 52.560 52.037 0.090 0.000 0.771 62 A CB -0.617 18.419 19.000 0.059 0.000 0.980 62 A HN 0.504 nan 8.150 nan 0.000 0.507 63 D N 0.323 120.755 120.400 0.054 0.000 2.390 63 D HA 0.418 5.058 4.640 0.000 0.000 0.236 63 D C 0.759 177.083 176.300 0.039 0.000 1.189 63 D CA 1.775 55.798 54.000 0.038 0.000 0.887 63 D CB 0.674 41.487 40.800 0.022 0.000 1.198 63 D HN 1.122 nan 8.370 nan 0.000 0.444 64 G N 0.137 108.959 108.800 0.036 0.000 2.332 64 G HA2 0.027 3.987 3.960 0.000 0.000 0.265 64 G HA3 0.027 3.987 3.960 0.000 0.000 0.265 64 G C -1.141 173.792 174.900 0.054 0.000 1.329 64 G CA -0.778 44.346 45.100 0.040 0.000 0.949 64 G HN 0.388 nan 8.290 nan 0.000 0.476 65 K N -0.982 119.455 120.400 0.060 0.000 2.210 65 K HA 0.760 5.080 4.320 0.000 0.000 0.236 65 K C -0.667 175.984 176.600 0.085 0.000 1.016 65 K CA -0.737 55.599 56.287 0.081 0.000 0.913 65 K CB 2.094 34.638 32.500 0.073 0.000 1.141 65 K HN 0.342 nan 8.250 nan 0.000 0.462 66 V N 1.647 121.625 119.914 0.107 0.000 2.628 66 V HA 0.189 4.309 4.120 0.000 0.000 0.306 66 V C 0.484 176.641 176.094 0.105 0.000 1.045 66 V CA -0.537 61.808 62.300 0.076 0.000 0.905 66 V CB 1.651 33.524 31.823 0.084 0.000 0.997 66 V HN 0.718 nan 8.190 nan 0.000 0.436 67 K N 2.416 122.856 120.400 0.066 0.000 2.286 67 K HA 0.378 4.698 4.320 0.000 0.000 0.203 67 K C 0.116 176.860 176.600 0.240 0.000 1.078 67 K CA 0.228 56.588 56.287 0.121 0.000 0.957 67 K CB -0.010 32.536 32.500 0.077 0.000 1.018 67 K HN 0.416 nan 8.250 nan 0.000 0.484 68 F N 1.794 121.778 119.950 0.056 0.000 2.890 68 F HA -0.234 4.293 4.527 0.000 0.000 0.333 68 F C -0.030 175.806 175.800 0.060 0.000 1.012 68 F CA 0.406 58.440 58.000 0.056 0.000 1.090 68 F CB -1.424 37.597 39.000 0.035 0.000 1.281 68 F HN 0.163 nan 8.300 nan 0.000 0.786 69 E N -0.380 119.941 120.200 0.200 0.000 2.973 69 E HA 0.327 4.677 4.350 0.000 0.000 0.279 69 E C 0.753 177.449 176.600 0.160 0.000 1.473 69 E CA 0.424 56.912 56.400 0.148 0.000 1.251 69 E CB 0.720 30.480 29.700 0.099 0.000 1.063 69 E HN 0.199 nan 8.360 nan 0.000 0.685 70 V N 0.492 120.463 119.914 0.094 0.000 4.274 70 V HA 0.086 4.206 4.120 0.000 0.000 0.634 70 V C -1.226 174.868 176.094 -0.001 0.000 1.973 70 V CA -0.113 62.235 62.300 0.080 0.000 2.674 70 V CB 0.224 32.086 31.823 0.064 0.000 1.069 70 V HN 0.355 nan 8.190 nan 0.000 0.599 71 K N 0.999 121.352 120.400 -0.078 0.000 2.098 71 K HA 0.887 5.207 4.320 0.000 0.000 0.244 71 K C 0.287 176.641 176.600 -0.410 0.000 1.014 71 K CA 0.636 56.797 56.287 -0.210 0.000 0.917 71 K CB 1.304 33.663 32.500 -0.236 0.000 1.072 71 K HN 0.818 nan 8.250 nan 0.000 0.477 72 G N 0.912 109.470 108.800 -0.404 0.000 2.742 72 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 72 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 72 G C -2.871 171.891 174.900 -0.230 0.000 1.220 72 G CA -1.381 43.435 45.100 -0.474 0.000 0.783 72 G HN 0.363 nan 8.290 nan 0.000 0.646 73 P HA 0.208 nan 4.420 nan 0.000 0.255 73 P C 0.302 177.569 177.300 -0.055 0.000 1.173 73 P CA 0.974 64.017 63.100 -0.096 0.000 0.780 73 P CB 0.352 32.005 31.700 -0.080 0.000 0.758 74 K N 4.140 124.518 120.400 -0.036 0.000 6.098 74 K HA -0.331 3.989 4.320 0.000 0.000 0.538 74 K C 0.562 177.170 176.600 0.014 0.000 1.338 74 K CA 0.800 57.083 56.287 -0.006 0.000 1.473 74 K CB -1.286 31.218 32.500 0.007 0.000 1.815 74 K HN 0.821 nan 8.250 nan 0.000 0.359 75 N N 1.419 120.128 118.700 0.015 0.000 1.347 75 N HA -0.343 4.397 4.740 0.000 0.000 0.141 75 N C -1.412 174.147 175.510 0.081 0.000 0.677 75 N CA 1.880 54.959 53.050 0.048 0.000 1.016 75 N CB -0.218 38.310 38.487 0.068 0.000 1.268 75 N HN 0.820 nan 8.380 nan 0.000 0.487 76 R N 0.059 120.655 120.500 0.160 0.000 2.233 76 R HA -0.143 4.197 4.340 0.000 0.000 0.355 76 R C 0.515 177.063 176.300 0.413 0.000 1.099 76 R CA 1.042 57.323 56.100 0.302 0.000 0.867 76 R CB -0.945 29.494 30.300 0.231 0.000 2.603 76 R HN 0.601 nan 8.270 nan 0.000 0.487 77 K N 1.704 122.320 120.400 0.360 0.000 1.977 77 K HA -0.081 4.239 4.320 0.000 0.000 0.231 77 K C 0.262 177.124 176.600 0.435 0.000 1.040 77 K CA 2.312 58.791 56.287 0.320 0.000 1.029 77 K CB -0.295 32.357 32.500 0.253 0.000 0.737 77 K HN 0.514 nan 8.250 nan 0.000 0.446 78 F N -1.495 118.551 119.950 0.161 0.000 2.174 78 F HA -0.151 4.376 4.527 0.000 0.000 0.496 78 F C -0.452 175.363 175.800 0.026 0.000 1.258 78 F CA -0.162 57.881 58.000 0.072 0.000 1.597 78 F CB -0.962 38.014 39.000 -0.040 0.000 2.532 78 F HN 0.061 nan 8.300 nan 0.000 0.732 79 I N 3.658 124.261 120.570 0.055 0.000 2.353 79 I HA 0.491 4.661 4.170 0.000 0.000 0.293 79 I C 0.375 176.466 176.117 -0.044 0.000 0.992 79 I CA -0.170 61.070 61.300 -0.099 0.000 1.268 79 I CB 1.519 39.323 38.000 -0.325 0.000 1.387 79 I HN 0.483 nan 8.210 nan 0.000 0.478 80 S N 6.857 122.533 115.700 -0.041 0.000 2.634 80 S HA 0.841 5.311 4.470 0.000 0.000 0.296 80 S C -0.542 174.051 174.600 -0.012 0.000 1.104 80 S CA -0.835 57.367 58.200 0.003 0.000 0.920 80 S CB 2.353 65.576 63.200 0.039 0.000 1.111 80 S HN 0.564 nan 8.310 nan 0.000 0.493 81 I N -1.047 119.533 120.570 0.018 0.000 2.531 81 I HA 0.555 4.725 4.170 0.000 0.000 0.283 81 I C -0.345 175.796 176.117 0.039 0.000 1.083 81 I CA -0.711 60.607 61.300 0.030 0.000 1.071 81 I CB 1.384 39.408 38.000 0.040 0.000 1.210 81 I HN 0.927 nan 8.210 nan 0.000 0.450 82 E N 6.239 126.463 120.200 0.041 0.000 3.029 82 E HA 0.867 5.217 4.350 0.000 0.000 0.249 82 E C -0.430 176.193 176.600 0.039 0.000 1.089 82 E CA -1.034 55.388 56.400 0.037 0.000 1.089 82 E CB 1.273 30.993 29.700 0.034 0.000 1.428 82 E HN 0.671 nan 8.360 nan 0.000 0.555 83 A N -0.027 122.813 122.820 0.033 0.000 2.373 83 A HA 0.368 4.688 4.320 0.000 0.000 0.291 83 A C -0.144 177.458 177.584 0.031 0.000 1.171 83 A CA -0.792 51.264 52.037 0.031 0.000 0.922 83 A CB 0.701 19.716 19.000 0.025 0.000 1.400 83 A HN 0.675 nan 8.150 nan 0.000 0.474 84 E N 0.000 120.216 120.200 0.027 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.415 56.400 0.025 0.000 0.976 84 E CB 0.000 29.713 29.700 0.022 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440