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 2qam_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 -0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 7 G N 0.561 109.360 108.800 -0.001 0.000 2.189 7 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.267 7 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.267 7 G C 0.569 175.469 174.900 -0.001 0.000 0.975 7 G CA 0.794 45.894 45.100 -0.001 0.000 0.644 7 G HN 1.567 nan 8.290 nan 0.000 0.537 8 S N 0.078 115.777 115.700 -0.001 0.000 2.474 8 S HA 0.812 5.282 4.470 -0.000 0.000 0.321 8 S C 0.156 174.755 174.600 -0.001 0.000 1.080 8 S CA 0.587 58.787 58.200 -0.001 0.000 1.106 8 S CB 2.343 65.543 63.200 -0.000 0.000 0.984 8 S HN 1.279 nan 8.310 nan 0.000 0.464 9 T N 2.885 117.438 114.554 -0.001 0.000 2.652 9 T HA 0.308 4.658 4.350 -0.000 0.000 0.214 9 T C -1.630 173.069 174.700 -0.001 0.000 2.359 9 T CA -0.478 61.621 62.100 -0.001 0.000 0.944 9 T CB -0.495 68.373 68.868 -0.001 0.000 2.432 9 T HN 0.732 nan 8.240 nan 0.000 0.317 10 R N 0.386 120.885 120.500 -0.002 0.000 3.683 10 R HA 0.109 4.449 4.340 -0.000 0.000 0.557 10 R C -0.773 175.526 176.300 -0.002 0.000 0.304 10 R CA 0.996 57.094 56.100 -0.002 0.000 1.724 10 R CB -1.196 29.103 30.300 -0.002 0.000 1.069 10 R HN 0.961 nan 8.270 nan 0.000 0.564 11 N N -1.840 116.859 118.700 -0.003 0.000 4.454 11 N HA 0.195 4.935 4.740 -0.000 0.000 0.201 11 N C 0.252 175.760 175.510 -0.004 0.000 1.131 11 N CA 0.378 53.426 53.050 -0.003 0.000 0.964 11 N CB 1.174 39.659 38.487 -0.002 0.000 1.579 11 N HN 0.574 nan 8.380 nan 0.000 0.573 12 G N 1.416 110.214 108.800 -0.004 0.000 2.645 12 G HA2 0.104 4.064 3.960 -0.000 0.000 0.179 12 G HA3 0.104 4.064 3.960 -0.000 0.000 0.179 12 G C 0.516 175.413 174.900 -0.005 0.000 1.515 12 G CA 1.650 46.747 45.100 -0.005 0.000 0.852 12 G HN 0.712 nan 8.290 nan 0.000 0.481 13 R N -3.180 117.317 120.500 -0.006 0.000 4.217 13 R HA 0.212 4.552 4.340 -0.000 0.000 0.251 13 R C 0.925 177.221 176.300 -0.006 0.000 0.929 13 R CA 0.149 56.246 56.100 -0.006 0.000 0.710 13 R CB -0.826 29.470 30.300 -0.007 0.000 1.905 13 R HN 0.247 nan 8.270 nan 0.000 0.380 14 D N 0.494 120.890 120.400 -0.007 0.000 2.120 14 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 14 D C -0.374 175.921 176.300 -0.007 0.000 0.999 14 D CA 2.562 56.557 54.000 -0.007 0.000 0.903 14 D CB -0.248 40.547 40.800 -0.008 0.000 1.104 14 D HN 0.422 nan 8.370 nan 0.000 0.466 15 S N 0.675 116.369 115.700 -0.010 0.000 3.436 15 S HA -0.160 4.310 4.470 -0.000 0.000 0.393 15 S C 0.875 175.470 174.600 -0.008 0.000 0.914 15 S CA 0.281 58.475 58.200 -0.011 0.000 1.317 15 S CB -0.762 62.432 63.200 -0.010 0.000 0.920 15 S HN 0.256 nan 8.310 nan 0.000 0.564 16 E N 1.733 121.927 120.200 -0.009 0.000 2.021 16 E HA -0.091 4.259 4.350 -0.000 0.000 0.200 16 E C 1.200 177.798 176.600 -0.004 0.000 1.015 16 E CA 1.170 57.566 56.400 -0.007 0.000 0.824 16 E CB -0.895 28.799 29.700 -0.010 0.000 0.762 16 E HN 1.694 nan 8.360 nan 0.000 0.454 17 A N 1.662 124.478 122.820 -0.006 0.000 1.658 17 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 17 A C 0.226 177.815 177.584 0.008 0.000 1.266 17 A CA 1.664 53.701 52.037 -0.001 0.000 0.697 17 A CB -1.217 17.783 19.000 -0.000 0.000 1.180 17 A HN 0.274 nan 8.150 nan 0.000 0.226 18 K N -0.122 120.286 120.400 0.013 0.000 2.547 18 K HA 0.598 4.918 4.320 -0.000 0.000 0.270 18 K C -1.098 175.530 176.600 0.047 0.000 0.857 18 K CA -0.688 55.616 56.287 0.029 0.000 0.668 18 K CB 0.463 32.977 32.500 0.022 0.000 1.337 18 K HN 0.577 nan 8.250 nan 0.000 0.330 19 R N 1.570 122.112 120.500 0.070 0.000 2.234 19 R HA 0.406 4.746 4.340 -0.000 0.000 0.324 19 R C 0.179 176.515 176.300 0.061 0.000 1.054 19 R CA 0.047 56.216 56.100 0.115 0.000 0.912 19 R CB 0.047 30.447 30.300 0.167 0.000 1.030 19 R HN 0.453 nan 8.270 nan 0.000 0.455 20 L N 0.487 121.720 121.223 0.017 0.000 2.701 20 L HA 0.369 4.709 4.340 -0.000 0.000 0.238 20 L C 1.020 177.773 176.870 -0.196 0.000 1.106 20 L CA 0.110 54.911 54.840 -0.065 0.000 0.898 20 L CB 0.706 42.708 42.059 -0.095 0.000 1.188 20 L HN 0.760 nan 8.230 nan 0.000 0.508 21 G N 1.399 110.129 108.800 -0.118 0.000 4.828 21 G HA2 0.366 4.326 3.960 -0.000 0.000 0.294 21 G HA3 0.366 4.326 3.960 -0.000 0.000 0.294 21 G C 0.228 175.306 174.900 0.297 0.000 1.288 21 G CA -0.208 44.739 45.100 -0.255 0.000 0.987 21 G HN -0.010 nan 8.290 nan 0.000 0.587 22 V N -0.019 120.132 119.914 0.394 0.000 2.678 22 V HA 0.261 4.381 4.120 -0.000 0.000 0.304 22 V C 0.824 177.200 176.094 0.470 0.000 1.086 22 V CA -0.323 62.213 62.300 0.394 0.000 1.246 22 V CB -0.373 31.562 31.823 0.186 0.000 0.861 22 V HN 1.227 nan 8.190 nan 0.000 0.491 23 K N 2.265 122.961 120.400 0.493 0.000 2.035 23 K HA -0.296 4.024 4.320 -0.000 0.000 0.469 23 K C 0.183 177.008 176.600 0.375 0.000 1.683 23 K CA 1.252 57.792 56.287 0.421 0.000 0.931 23 K CB -0.730 31.862 32.500 0.153 0.000 1.373 23 K HN 1.630 nan 8.250 nan 0.000 0.781 24 R N 0.353 120.985 120.500 0.221 0.000 2.705 24 R HA 0.367 4.707 4.340 -0.000 0.000 0.264 24 R C -0.546 175.864 176.300 0.183 0.000 0.988 24 R CA 1.273 57.472 56.100 0.166 0.000 1.103 24 R CB -0.004 30.339 30.300 0.072 0.000 0.950 24 R HN 0.504 nan 8.270 nan 0.000 0.427 25 F N -0.859 119.126 119.950 0.058 0.000 3.397 25 F HA 0.411 4.938 4.527 -0.000 0.000 0.327 25 F C 1.308 177.126 175.800 0.030 0.000 1.143 25 F CA 0.042 58.068 58.000 0.044 0.000 0.864 25 F CB 0.670 39.699 39.000 0.049 0.000 1.530 25 F HN 0.536 nan 8.300 nan 0.000 0.498 26 G N 0.101 109.166 108.800 0.442 0.000 2.422 26 G HA2 0.256 4.216 3.960 -0.000 0.000 0.218 26 G HA3 0.256 4.216 3.960 -0.000 0.000 0.218 26 G C 0.791 175.784 174.900 0.155 0.000 1.140 26 G CA 0.464 45.697 45.100 0.221 0.000 0.775 26 G HN 1.638 nan 8.290 nan 0.000 0.545 27 G N 0.288 109.184 108.800 0.160 0.000 2.274 27 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.251 27 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.251 27 G C 0.090 175.014 174.900 0.039 0.000 0.836 27 G CA 0.563 45.707 45.100 0.073 0.000 1.246 27 G HN 0.545 nan 8.290 nan 0.000 0.355 28 E N 0.536 120.738 120.200 0.004 0.000 2.855 28 E HA 0.511 4.861 4.350 -0.000 0.000 0.259 28 E C 1.992 178.588 176.600 -0.008 0.000 1.390 28 E CA -0.173 56.226 56.400 -0.002 0.000 1.069 28 E CB 0.123 29.811 29.700 -0.021 0.000 1.172 28 E HN 0.193 nan 8.360 nan 0.000 0.668 29 S N -1.035 114.665 115.700 -0.000 0.000 2.441 29 S HA -0.103 4.367 4.470 -0.000 0.000 0.242 29 S C 0.491 175.089 174.600 -0.004 0.000 1.018 29 S CA 1.094 59.308 58.200 0.025 0.000 0.988 29 S CB -0.127 63.091 63.200 0.031 0.000 0.778 29 S HN 0.342 nan 8.310 nan 0.000 0.498 30 V N 1.122 120.960 119.914 -0.127 0.000 3.999 30 V HA 0.220 4.340 4.120 -0.000 0.000 0.256 30 V C -0.136 175.753 176.094 -0.341 0.000 0.895 30 V CA -0.410 61.667 62.300 -0.373 0.000 1.233 30 V CB -0.359 31.057 31.823 -0.679 0.000 0.783 30 V HN 0.249 nan 8.190 nan 0.000 0.493 31 L N 3.758 124.831 121.223 -0.250 0.000 2.035 31 L HA 0.640 4.980 4.340 -0.000 0.000 0.207 31 L C 1.849 178.576 176.870 -0.238 0.000 1.173 31 L CA 1.526 56.236 54.840 -0.217 0.000 0.852 31 L CB -0.335 41.607 42.059 -0.194 0.000 0.946 31 L HN 0.744 nan 8.230 nan 0.000 0.483 32 A N -2.767 119.933 122.820 -0.200 0.000 2.511 32 A HA 0.301 4.621 4.320 -0.000 0.000 0.201 32 A C 1.441 178.958 177.584 -0.112 0.000 1.628 32 A CA 0.834 52.776 52.037 -0.158 0.000 1.578 32 A CB -0.822 18.096 19.000 -0.137 0.000 1.443 32 A HN 0.663 nan 8.150 nan 0.000 0.514 33 G N -0.753 107.977 108.800 -0.116 0.000 2.322 33 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.264 33 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.264 33 G C 0.536 175.454 174.900 0.029 0.000 0.992 33 G CA 1.706 46.775 45.100 -0.051 0.000 0.624 33 G HN 2.303 nan 8.290 nan 0.000 0.543 34 S N -1.438 114.259 115.700 -0.006 0.000 2.482 34 S HA 0.445 4.915 4.470 -0.000 0.000 0.295 34 S C -0.276 174.325 174.600 0.002 0.000 1.038 34 S CA 0.177 58.397 58.200 0.033 0.000 0.968 34 S CB 0.563 63.792 63.200 0.049 0.000 1.182 34 S HN 1.023 nan 8.310 nan 0.000 0.441 35 I N 5.564 126.135 120.570 0.003 0.000 3.936 35 I HA 0.442 4.612 4.170 -0.000 0.000 0.330 35 I C -0.316 175.804 176.117 0.004 0.000 1.509 35 I CA -0.463 60.832 61.300 -0.008 0.000 1.126 35 I CB 0.070 38.056 38.000 -0.023 0.000 1.115 35 I HN 0.706 nan 8.210 nan 0.000 0.424 36 I N 2.506 123.086 120.570 0.015 0.000 3.188 36 I HA -0.080 4.090 4.170 -0.000 0.000 0.309 36 I C 0.738 176.866 176.117 0.018 0.000 1.161 36 I CA 0.023 61.333 61.300 0.016 0.000 1.904 36 I CB -0.858 37.155 38.000 0.021 0.000 1.609 36 I HN -0.028 nan 8.210 nan 0.000 0.907 37 V N 6.540 126.466 119.914 0.020 0.000 3.923 37 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 37 V C 1.586 177.721 176.094 0.069 0.000 1.070 37 V CA -0.132 62.193 62.300 0.042 0.000 1.103 37 V CB 0.242 32.066 31.823 0.002 0.000 1.175 37 V HN 0.909 nan 8.190 nan 0.000 0.471 38 R N -1.517 119.068 120.500 0.142 0.000 3.594 38 R HA -0.213 4.127 4.340 -0.000 0.000 0.317 38 R C 0.855 177.200 176.300 0.074 0.000 0.681 38 R CA 1.866 58.045 56.100 0.132 0.000 1.656 38 R CB -1.938 28.388 30.300 0.043 0.000 1.720 38 R HN 1.000 nan 8.270 nan 0.000 0.480 39 Q N 1.929 121.729 119.800 -0.002 0.000 2.382 39 Q HA 0.331 4.671 4.340 -0.000 0.000 0.229 39 Q C 0.304 176.067 176.000 -0.395 0.000 1.006 39 Q CA 0.079 55.791 55.803 -0.152 0.000 0.916 39 Q CB 1.087 29.765 28.738 -0.100 0.000 1.235 39 Q HN 0.286 nan 8.270 nan 0.000 0.512 40 R N 0.809 121.007 120.500 -0.502 0.000 2.570 40 R HA 0.122 4.462 4.340 -0.000 0.000 0.203 40 R C 1.055 176.671 176.300 -1.139 0.000 0.968 40 R CA 0.873 56.495 56.100 -0.797 0.000 1.514 40 R CB 0.277 30.096 30.300 -0.801 0.000 1.719 40 R HN 0.822 nan 8.270 nan 0.000 0.503 41 G N -0.590 107.854 108.800 -0.593 0.000 2.848 41 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.213 41 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.213 41 G C 0.990 175.847 174.900 -0.071 0.000 1.101 41 G CA 0.377 45.321 45.100 -0.261 0.000 0.778 41 G HN 0.089 nan 8.290 nan 0.000 0.536 42 T N 0.918 115.408 114.554 -0.106 0.000 2.962 42 T HA 0.096 4.446 4.350 -0.000 0.000 0.270 42 T C 0.467 175.172 174.700 0.008 0.000 1.088 42 T CA 0.907 62.995 62.100 -0.020 0.000 1.127 42 T CB 0.055 68.912 68.868 -0.019 0.000 0.883 42 T HN -0.008 nan 8.240 nan 0.000 0.493 43 K N 0.829 121.186 120.400 -0.071 0.000 2.762 43 K HA 0.298 4.618 4.320 -0.000 0.000 0.272 43 K C -1.646 174.862 176.600 -0.154 0.000 1.093 43 K CA -0.420 55.844 56.287 -0.038 0.000 1.048 43 K CB 0.684 33.185 32.500 0.002 0.000 1.304 43 K HN 0.090 nan 8.250 nan 0.000 0.511 44 F N 3.637 123.415 119.950 -0.286 0.000 2.399 44 F HA 0.132 4.659 4.527 -0.000 0.000 0.342 44 F C 1.475 177.150 175.800 -0.208 0.000 1.106 44 F CA -0.175 57.554 58.000 -0.451 0.000 1.196 44 F CB 0.668 38.788 39.000 -1.467 0.000 1.163 44 F HN 0.352 nan 8.300 nan 0.000 0.547 45 H N 2.463 121.563 119.070 0.051 0.000 3.046 45 H HA 0.571 5.127 4.556 -0.000 0.000 0.303 45 H C -0.479 175.018 175.328 0.282 0.000 1.002 45 H CA -0.374 55.751 56.048 0.129 0.000 1.460 45 H CB -0.382 29.440 29.762 0.101 0.000 1.493 45 H HN 0.682 nan 8.280 nan 0.000 0.559 46 A N 2.277 125.244 122.820 0.244 0.000 2.536 46 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 46 A C 0.359 178.016 177.584 0.122 0.000 1.119 46 A CA -0.145 52.021 52.037 0.214 0.000 0.654 46 A CB 0.932 20.162 19.000 0.384 0.000 1.291 46 A HN 1.565 nan 8.150 nan 0.000 0.439 47 G N -1.245 107.597 108.800 0.070 0.000 2.698 47 G HA2 0.294 4.254 3.960 -0.000 0.000 0.233 47 G HA3 0.294 4.254 3.960 -0.000 0.000 0.233 47 G C 1.121 176.049 174.900 0.046 0.000 1.352 47 G CA 0.923 46.050 45.100 0.045 0.000 0.879 47 G HN 2.357 nan 8.290 nan 0.000 0.567 48 A N 0.118 122.963 122.820 0.042 0.000 2.131 48 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 48 A C 1.352 178.972 177.584 0.060 0.000 1.158 48 A CA 2.284 54.346 52.037 0.043 0.000 0.665 48 A CB -0.690 18.335 19.000 0.043 0.000 0.795 48 A HN 1.676 nan 8.150 nan 0.000 0.460 49 N N -1.679 117.069 118.700 0.080 0.000 2.525 49 N HA 0.513 5.253 4.740 -0.000 0.000 0.288 49 N C 0.150 175.729 175.510 0.115 0.000 1.242 49 N CA 0.281 53.404 53.050 0.122 0.000 0.905 49 N CB 2.001 40.584 38.487 0.160 0.000 1.258 49 N HN 0.378 nan 8.380 nan 0.000 0.551 50 V N -4.811 115.183 119.914 0.134 0.000 6.387 50 V HA 0.324 4.444 4.120 -0.000 0.000 0.080 50 V C 1.560 177.732 176.094 0.130 0.000 0.968 50 V CA 0.421 62.810 62.300 0.147 0.000 0.764 50 V CB -1.520 30.370 31.823 0.112 0.000 1.166 50 V HN 0.873 nan 8.190 nan 0.000 0.709 51 G N 0.261 109.017 108.800 -0.073 0.000 4.011 51 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.348 51 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.348 51 G C 1.607 176.506 174.900 -0.003 0.000 1.310 51 G CA 2.460 47.493 45.100 -0.113 0.000 1.056 51 G HN 2.437 nan 8.290 nan 0.000 0.728 52 C N 1.811 121.156 119.300 0.075 0.000 4.067 52 C HA 0.116 4.576 4.460 -0.000 0.000 0.305 52 C C 1.676 176.658 174.990 -0.014 0.000 1.305 52 C CA 0.628 59.633 59.018 -0.021 0.000 2.111 52 C CB -2.099 25.490 27.740 -0.251 0.000 1.339 52 C HN 2.419 nan 8.230 nan 0.000 0.668 53 G N 1.840 110.665 108.800 0.042 0.000 2.714 53 G HA2 0.215 4.175 3.960 -0.000 0.000 0.278 53 G HA3 0.215 4.175 3.960 -0.000 0.000 0.278 53 G C 0.878 175.738 174.900 -0.067 0.000 1.288 53 G CA 0.276 45.382 45.100 0.010 0.000 1.027 53 G HN 0.936 nan 8.290 nan 0.000 0.607 54 R N 0.171 120.616 120.500 -0.092 0.000 2.143 54 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 54 R C 1.905 177.992 176.300 -0.355 0.000 1.126 54 R CA 1.928 57.927 56.100 -0.170 0.000 0.927 54 R CB -0.514 29.715 30.300 -0.120 0.000 0.860 54 R HN 0.704 nan 8.270 nan 0.000 0.433 55 D N 0.467 120.709 120.400 -0.264 0.000 2.355 55 D HA -0.120 4.520 4.640 -0.000 0.000 0.253 55 D C -0.133 176.015 176.300 -0.253 0.000 1.187 55 D CA 0.309 54.126 54.000 -0.305 0.000 0.900 55 D CB -0.445 40.271 40.800 -0.141 0.000 0.915 55 D HN 0.404 nan 8.370 nan 0.000 0.516 56 H N -2.209 116.815 119.070 -0.076 0.000 3.612 56 H HA -0.175 4.381 4.556 -0.000 0.000 0.212 56 H C -0.215 175.064 175.328 -0.082 0.000 1.041 56 H CA 1.179 57.162 56.048 -0.107 0.000 1.205 56 H CB -2.728 26.956 29.762 -0.130 0.000 1.159 56 H HN 0.240 nan 8.280 nan 0.000 0.323 57 T N 3.434 118.003 114.554 0.025 0.000 2.778 57 T HA 0.123 4.473 4.350 -0.000 0.000 0.282 57 T C 1.406 176.125 174.700 0.032 0.000 0.983 57 T CA -0.257 61.851 62.100 0.012 0.000 1.193 57 T CB 0.233 69.093 68.868 -0.014 0.000 0.938 57 T HN 0.165 nan 8.240 nan 0.000 0.523 58 L N 5.427 126.663 121.223 0.022 0.000 2.698 58 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 58 L C 1.499 178.410 176.870 0.069 0.000 1.154 58 L CA -0.231 54.636 54.840 0.046 0.000 0.964 58 L CB -0.415 41.645 42.059 0.003 0.000 1.272 58 L HN 0.659 nan 8.230 nan 0.000 0.483 59 F N 4.571 124.507 119.950 -0.023 0.000 2.087 59 F HA -0.158 4.369 4.527 -0.000 0.000 0.304 59 F C 1.288 177.073 175.800 -0.025 0.000 1.293 59 F CA 1.729 59.716 58.000 -0.021 0.000 1.225 59 F CB 0.104 39.100 39.000 -0.007 0.000 0.929 59 F HN 0.615 nan 8.300 nan 0.000 0.552 60 A N -0.029 123.000 122.820 0.348 0.000 4.176 60 A HA 0.045 4.365 4.320 -0.000 0.000 0.267 60 A C 0.364 178.118 177.584 0.284 0.000 1.048 60 A CA 0.183 52.322 52.037 0.170 0.000 0.862 60 A CB -1.937 17.034 19.000 -0.048 0.000 1.318 60 A HN 0.480 nan 8.150 nan 0.000 0.427 61 K N 1.466 122.169 120.400 0.505 0.000 3.017 61 K HA 0.611 4.931 4.320 -0.000 0.000 0.359 61 K C 1.491 178.211 176.600 0.200 0.000 1.033 61 K CA 0.603 57.145 56.287 0.424 0.000 1.190 61 K CB -0.198 32.426 32.500 0.207 0.000 1.083 61 K HN 2.047 nan 8.250 nan 0.000 0.470 62 A N 1.985 124.887 122.820 0.137 0.000 2.622 62 A HA -0.145 4.175 4.320 -0.000 0.000 0.236 62 A C -0.471 177.156 177.584 0.071 0.000 1.003 62 A CA 0.495 52.584 52.037 0.086 0.000 0.781 62 A CB -0.689 18.348 19.000 0.063 0.000 0.902 62 A HN 0.452 nan 8.150 nan 0.000 0.496 63 D N 0.908 121.342 120.400 0.057 0.000 2.419 63 D HA 0.412 5.052 4.640 -0.000 0.000 0.236 63 D C 0.823 177.153 176.300 0.051 0.000 1.165 63 D CA 1.871 55.901 54.000 0.049 0.000 0.882 63 D CB 0.822 41.647 40.800 0.041 0.000 1.201 63 D HN 1.100 nan 8.370 nan 0.000 0.443 64 G N 0.499 109.333 108.800 0.056 0.000 2.373 64 G HA2 0.069 4.029 3.960 -0.000 0.000 0.250 64 G HA3 0.069 4.029 3.960 -0.000 0.000 0.250 64 G C -1.289 173.656 174.900 0.075 0.000 1.304 64 G CA -0.818 44.317 45.100 0.058 0.000 0.948 64 G HN 0.381 nan 8.290 nan 0.000 0.474 65 K N -0.477 119.967 120.400 0.072 0.000 2.156 65 K HA 0.699 5.019 4.320 -0.000 0.000 0.250 65 K C -0.136 176.521 176.600 0.095 0.000 0.955 65 K CA -0.666 55.676 56.287 0.091 0.000 0.855 65 K CB 2.283 34.827 32.500 0.073 0.000 1.101 65 K HN 0.369 nan 8.250 nan 0.000 0.434 66 V N 2.435 122.428 119.914 0.132 0.000 2.743 66 V HA 0.160 4.280 4.120 -0.000 0.000 0.301 66 V C 0.760 176.937 176.094 0.138 0.000 1.057 66 V CA -0.272 62.096 62.300 0.114 0.000 1.006 66 V CB 1.522 33.448 31.823 0.171 0.000 1.024 66 V HN 0.767 nan 8.190 nan 0.000 0.473 67 K N 1.712 122.168 120.400 0.094 0.000 2.363 67 K HA 0.371 4.691 4.320 -0.000 0.000 0.215 67 K C -0.259 176.516 176.600 0.292 0.000 1.179 67 K CA -0.013 56.363 56.287 0.149 0.000 0.856 67 K CB 0.037 32.590 32.500 0.088 0.000 1.371 67 K HN 0.378 nan 8.250 nan 0.000 0.455 68 F N 1.538 121.543 119.950 0.091 0.000 2.305 68 F HA -0.193 4.334 4.527 -0.000 0.000 0.450 68 F C -0.022 175.832 175.800 0.091 0.000 1.197 68 F CA 0.443 58.499 58.000 0.094 0.000 1.457 68 F CB -1.048 37.999 39.000 0.079 0.000 2.232 68 F HN 0.217 nan 8.300 nan 0.000 0.758 69 E N 0.162 120.504 120.200 0.237 0.000 3.552 69 E HA 0.687 5.037 4.350 -0.000 0.000 0.264 69 E C 0.507 177.224 176.600 0.196 0.000 1.170 69 E CA -0.292 56.217 56.400 0.181 0.000 1.313 69 E CB 1.400 31.172 29.700 0.120 0.000 1.522 69 E HN 0.231 nan 8.360 nan 0.000 0.653 70 V N -0.300 119.703 119.914 0.148 0.000 3.523 70 V HA 0.062 4.182 4.120 -0.000 0.000 0.273 70 V C -0.941 175.210 176.094 0.095 0.000 1.675 70 V CA -0.051 62.336 62.300 0.145 0.000 1.079 70 V CB 0.518 32.401 31.823 0.100 0.000 0.901 70 V HN 0.325 nan 8.190 nan 0.000 0.406 71 K N 2.082 122.492 120.400 0.016 0.000 2.504 71 K HA 0.461 4.781 4.320 -0.000 0.000 0.278 71 K C 0.274 176.758 176.600 -0.193 0.000 1.025 71 K CA 1.699 57.924 56.287 -0.103 0.000 1.093 71 K CB -0.090 32.303 32.500 -0.179 0.000 0.873 71 K HN 0.856 nan 8.250 nan 0.000 0.483 72 G N 3.924 112.645 108.800 -0.133 0.000 2.801 72 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.648 72 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.648 72 G C -2.914 171.968 174.900 -0.030 0.000 1.415 72 G CA -1.439 43.584 45.100 -0.128 0.000 0.887 72 G HN 0.355 nan 8.290 nan 0.000 0.627 73 P HA 0.106 nan 4.420 nan 0.000 0.255 73 P C 0.227 177.532 177.300 0.008 0.000 1.151 73 P CA 0.756 63.847 63.100 -0.015 0.000 0.767 73 P CB 0.366 32.051 31.700 -0.025 0.000 0.736 74 K N 3.284 123.694 120.400 0.016 0.000 6.402 74 K HA -0.246 4.074 4.320 -0.000 0.000 0.650 74 K C 0.842 177.473 176.600 0.051 0.000 1.670 74 K CA 1.006 57.310 56.287 0.029 0.000 1.619 74 K CB -1.288 31.227 32.500 0.026 0.000 1.825 74 K HN 0.917 nan 8.250 nan 0.000 0.338 75 N N 1.367 120.101 118.700 0.057 0.000 1.320 75 N HA -0.364 4.376 4.740 -0.000 0.000 0.139 75 N C -1.101 174.485 175.510 0.126 0.000 0.550 75 N CA 2.181 55.280 53.050 0.081 0.000 1.036 75 N CB -0.190 38.343 38.487 0.077 0.000 1.344 75 N HN 0.760 nan 8.380 nan 0.000 0.468 76 R N 0.006 120.593 120.500 0.145 0.000 2.448 76 R HA -0.130 4.210 4.340 -0.000 0.000 0.336 76 R C 0.440 176.923 176.300 0.306 0.000 1.038 76 R CA 0.914 57.135 56.100 0.202 0.000 0.804 76 R CB -0.868 29.591 30.300 0.265 0.000 2.350 76 R HN 0.529 nan 8.270 nan 0.000 0.484 77 K N 1.401 121.928 120.400 0.212 0.000 1.975 77 K HA -0.057 4.263 4.320 -0.000 0.000 0.230 77 K C 0.358 177.170 176.600 0.352 0.000 1.044 77 K CA 2.082 58.509 56.287 0.234 0.000 1.022 77 K CB -0.273 32.337 32.500 0.183 0.000 0.739 77 K HN 0.503 nan 8.250 nan 0.000 0.446 78 F N -1.411 118.640 119.950 0.170 0.000 2.195 78 F HA -0.148 4.379 4.527 -0.000 0.000 0.491 78 F C -0.378 175.441 175.800 0.032 0.000 1.250 78 F CA -0.185 57.881 58.000 0.110 0.000 1.581 78 F CB -1.248 37.773 39.000 0.034 0.000 2.495 78 F HN 0.047 nan 8.300 nan 0.000 0.735 79 I N 3.451 124.078 120.570 0.095 0.000 2.395 79 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 79 I C 0.365 176.474 176.117 -0.013 0.000 1.023 79 I CA 0.015 61.245 61.300 -0.115 0.000 1.350 79 I CB 1.178 38.965 38.000 -0.355 0.000 1.409 79 I HN 0.484 nan 8.210 nan 0.000 0.507 80 S N 7.210 122.894 115.700 -0.027 0.000 2.570 80 S HA 0.778 5.248 4.470 -0.000 0.000 0.286 80 S C -0.561 174.041 174.600 0.005 0.000 1.099 80 S CA -0.848 57.364 58.200 0.019 0.000 0.913 80 S CB 2.215 65.440 63.200 0.042 0.000 1.085 80 S HN 0.568 nan 8.310 nan 0.000 0.480 81 I N -0.785 119.801 120.570 0.027 0.000 2.476 81 I HA 0.571 4.741 4.170 -0.000 0.000 0.281 81 I C -0.219 175.925 176.117 0.045 0.000 1.040 81 I CA -0.846 60.476 61.300 0.037 0.000 1.094 81 I CB 1.200 39.224 38.000 0.040 0.000 1.219 81 I HN 0.818 nan 8.210 nan 0.000 0.450 82 E N 5.560 125.787 120.200 0.044 0.000 2.620 82 E HA 0.679 5.029 4.350 -0.000 0.000 0.255 82 E C -0.045 176.580 176.600 0.042 0.000 1.346 82 E CA -0.952 55.472 56.400 0.039 0.000 1.013 82 E CB 0.519 30.240 29.700 0.035 0.000 1.131 82 E HN 0.719 nan 8.360 nan 0.000 0.608 83 A N 0.497 123.339 122.820 0.036 0.000 2.309 83 A HA 0.327 4.647 4.320 -0.000 0.000 0.298 83 A C -0.167 177.438 177.584 0.035 0.000 1.165 83 A CA -0.584 51.475 52.037 0.037 0.000 0.821 83 A CB 0.255 19.273 19.000 0.030 0.000 1.102 83 A HN 0.680 nan 8.150 nan 0.000 0.500 84 E N 0.000 120.223 120.200 0.039 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.421 56.400 0.035 0.000 0.976 84 E CB 0.000 29.725 29.700 0.042 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440