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 3i1n_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 0.025 108.825 108.800 0.000 0.000 2.237 7 G HA2 0.014 3.974 3.960 -0.000 0.000 0.153 7 G HA3 0.014 3.974 3.960 -0.000 0.000 0.153 7 G C 0.288 175.188 174.900 -0.000 0.000 1.039 7 G CA 0.115 45.215 45.100 -0.000 0.000 0.719 7 G HN 0.895 nan 8.290 nan 0.000 0.491 8 S N -0.800 114.900 115.700 -0.000 0.000 2.608 8 S HA 0.851 5.321 4.470 -0.000 0.000 0.261 8 S C 0.753 175.353 174.600 -0.000 0.000 1.314 8 S CA 1.214 59.414 58.200 0.000 0.000 0.992 8 S CB 1.752 64.952 63.200 0.000 0.000 0.935 8 S HN 1.863 nan 8.310 nan 0.000 0.564 9 T N 0.366 114.920 114.554 -0.000 0.000 2.612 9 T HA 0.099 4.449 4.350 -0.000 0.000 0.157 9 T C -1.541 173.158 174.700 -0.000 0.000 2.550 9 T CA -0.078 62.022 62.100 -0.000 0.000 1.021 9 T CB -1.009 67.859 68.868 -0.000 0.000 2.552 9 T HN 0.971 nan 8.240 nan 0.000 0.264 10 R N 0.236 120.735 120.500 -0.000 0.000 3.787 10 R HA 0.103 4.443 4.340 -0.000 0.000 0.522 10 R C -0.991 175.309 176.300 -0.001 0.000 0.298 10 R CA 0.904 57.004 56.100 -0.001 0.000 1.623 10 R CB -0.982 29.318 30.300 -0.001 0.000 1.117 10 R HN 1.033 nan 8.270 nan 0.000 0.540 11 N N -1.696 117.004 118.700 -0.001 0.000 4.107 11 N HA 0.281 5.021 4.740 -0.000 0.000 0.213 11 N C -0.683 174.826 175.510 -0.001 0.000 1.216 11 N CA 0.347 53.396 53.050 -0.001 0.000 0.925 11 N CB 1.320 39.807 38.487 -0.000 0.000 1.541 11 N HN 0.688 nan 8.380 nan 0.000 0.524 12 G N 0.574 109.373 108.800 -0.001 0.000 2.712 12 G HA2 0.326 4.286 3.960 -0.000 0.000 0.258 12 G HA3 0.326 4.286 3.960 -0.000 0.000 0.258 12 G C 0.032 174.931 174.900 -0.002 0.000 1.241 12 G CA -0.099 45.000 45.100 -0.002 0.000 0.923 12 G HN 0.711 nan 8.290 nan 0.000 0.548 13 R N -0.652 119.847 120.500 -0.003 0.000 2.720 13 R HA 0.359 4.699 4.340 -0.000 0.000 0.272 13 R C 0.677 176.976 176.300 -0.002 0.000 0.991 13 R CA -0.102 55.997 56.100 -0.002 0.000 1.010 13 R CB 0.798 31.096 30.300 -0.003 0.000 1.141 13 R HN 0.627 nan 8.270 nan 0.000 0.494 14 D N 0.334 120.734 120.400 -0.001 0.000 3.927 14 D HA -0.399 4.241 4.640 -0.000 0.000 0.375 14 D C 0.272 176.572 176.300 -0.001 0.000 0.636 14 D CA 3.127 57.126 54.000 -0.001 0.000 0.895 14 D CB -0.427 40.372 40.800 -0.001 0.000 0.335 14 D HN 0.597 nan 8.370 nan 0.000 0.252 15 S N -2.884 112.815 115.700 -0.001 0.000 1.291 15 S HA -0.186 4.284 4.470 -0.000 0.000 0.252 15 S C 0.276 174.875 174.600 -0.001 0.000 0.669 15 S CA 1.663 59.861 58.200 -0.002 0.000 1.038 15 S CB -1.032 62.167 63.200 -0.001 0.000 1.076 15 S HN 0.572 nan 8.310 nan 0.000 0.489 16 E N -0.294 119.908 120.200 0.002 0.000 2.874 16 E HA -0.149 4.201 4.350 -0.000 0.000 0.357 16 E C 0.503 177.108 176.600 0.007 0.000 1.413 16 E CA 2.212 58.615 56.400 0.004 0.000 1.198 16 E CB -1.958 27.743 29.700 0.002 0.000 1.717 16 E HN 2.343 nan 8.360 nan 0.000 0.543 17 A N 1.451 124.276 122.820 0.008 0.000 2.490 17 A HA 0.172 4.492 4.320 -0.000 0.000 0.684 17 A C 0.102 177.697 177.584 0.017 0.000 0.174 17 A CA 2.825 54.870 52.037 0.012 0.000 0.057 17 A CB -0.863 18.143 19.000 0.010 0.000 3.963 17 A HN 1.824 nan 8.150 nan 0.000 0.547 18 K N -1.332 119.082 120.400 0.024 0.000 10.363 18 K HA 0.074 4.394 4.320 -0.000 0.000 1.066 18 K C -0.177 176.453 176.600 0.050 0.000 2.328 18 K CA 1.232 57.540 56.287 0.035 0.000 1.170 18 K CB -0.470 32.047 32.500 0.029 0.000 1.575 18 K HN 2.023 nan 8.250 nan 0.000 0.427 19 R N 4.565 125.114 120.500 0.081 0.000 2.501 19 R HA 0.064 4.404 4.340 -0.000 0.000 0.319 19 R C 0.674 177.019 176.300 0.076 0.000 0.913 19 R CA 0.550 56.722 56.100 0.119 0.000 1.104 19 R CB -0.060 30.378 30.300 0.230 0.000 0.901 19 R HN 0.508 nan 8.270 nan 0.000 0.407 20 L N 2.135 123.377 121.223 0.032 0.000 2.221 20 L HA 0.186 4.526 4.340 -0.000 0.000 0.202 20 L C 1.514 178.331 176.870 -0.088 0.000 1.074 20 L CA 0.909 55.742 54.840 -0.013 0.000 0.795 20 L CB -0.305 41.739 42.059 -0.026 0.000 0.960 20 L HN 0.883 nan 8.230 nan 0.000 0.458 21 G N -0.751 107.958 108.800 -0.152 0.000 2.537 21 G HA2 0.506 4.466 3.960 -0.000 0.000 0.297 21 G HA3 0.506 4.466 3.960 -0.000 0.000 0.297 21 G C -1.314 173.581 174.900 -0.008 0.000 1.310 21 G CA -0.046 44.830 45.100 -0.373 0.000 1.027 21 G HN -0.064 nan 8.290 nan 0.000 0.505 22 V N -1.179 118.855 119.914 0.199 0.000 3.279 22 V HA 0.554 4.673 4.120 -0.000 0.000 0.281 22 V C -0.031 176.436 176.094 0.620 0.000 1.601 22 V CA 0.349 62.977 62.300 0.547 0.000 1.044 22 V CB 1.493 33.571 31.823 0.425 0.000 1.205 22 V HN 1.771 nan 8.190 nan 0.000 0.464 23 K N 2.216 122.930 120.400 0.522 0.000 2.498 23 K HA -0.267 4.053 4.320 -0.000 0.000 0.168 23 K C 0.030 176.819 176.600 0.315 0.000 1.439 23 K CA 1.540 58.035 56.287 0.348 0.000 0.793 23 K CB -0.983 31.620 32.500 0.171 0.000 0.600 23 K HN 1.916 nan 8.250 nan 0.000 0.992 24 R N 0.559 121.172 120.500 0.189 0.000 2.784 24 R HA 0.529 4.869 4.340 -0.000 0.000 0.266 24 R C -0.824 175.616 176.300 0.234 0.000 1.044 24 R CA 0.551 56.747 56.100 0.159 0.000 1.151 24 R CB 0.185 30.530 30.300 0.074 0.000 1.037 24 R HN 0.653 nan 8.270 nan 0.000 0.478 25 F N 0.243 120.223 119.950 0.049 0.000 2.735 25 F HA 0.297 4.824 4.527 -0.000 0.000 0.316 25 F C 1.001 176.822 175.800 0.034 0.000 1.093 25 F CA -0.139 57.889 58.000 0.046 0.000 0.989 25 F CB 0.804 39.840 39.000 0.060 0.000 1.246 25 F HN 0.638 nan 8.300 nan 0.000 0.463 26 G N 2.556 111.644 108.800 0.479 0.000 2.759 26 G HA2 0.008 3.968 3.960 -0.000 0.000 0.224 26 G HA3 0.008 3.968 3.960 -0.000 0.000 0.224 26 G C 1.046 176.040 174.900 0.156 0.000 1.173 26 G CA 0.960 46.214 45.100 0.256 0.000 0.770 26 G HN 2.166 nan 8.290 nan 0.000 0.626 27 G N -0.048 108.810 108.800 0.096 0.000 2.269 27 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.237 27 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.237 27 G C -0.016 174.901 174.900 0.028 0.000 0.761 27 G CA 0.723 45.829 45.100 0.010 0.000 1.141 27 G HN 0.832 nan 8.290 nan 0.000 0.319 28 E N 1.197 121.408 120.200 0.017 0.000 2.391 28 E HA 0.488 4.838 4.350 -0.000 0.000 0.255 28 E C 1.802 178.420 176.600 0.030 0.000 1.187 28 E CA 0.163 56.579 56.400 0.027 0.000 0.941 28 E CB 0.395 30.108 29.700 0.022 0.000 1.010 28 E HN 0.282 nan 8.360 nan 0.000 0.458 29 S N 0.010 115.730 115.700 0.033 0.000 2.462 29 S HA -0.194 4.276 4.470 -0.000 0.000 0.255 29 S C 0.796 175.435 174.600 0.065 0.000 1.058 29 S CA 1.378 59.602 58.200 0.041 0.000 1.019 29 S CB -0.283 62.938 63.200 0.035 0.000 0.801 29 S HN 0.441 nan 8.310 nan 0.000 0.491 30 V N 0.978 120.934 119.914 0.070 0.000 5.544 30 V HA 0.238 4.358 4.120 -0.000 0.000 0.675 30 V C -0.905 175.259 176.094 0.117 0.000 1.958 30 V CA -0.448 61.935 62.300 0.139 0.000 3.491 30 V CB -0.290 31.630 31.823 0.161 0.000 0.359 30 V HN 0.220 nan 8.190 nan 0.000 0.567 31 L N 1.776 123.041 121.223 0.069 0.000 2.453 31 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 31 L C 1.506 178.415 176.870 0.065 0.000 1.179 31 L CA 0.385 55.241 54.840 0.026 0.000 0.813 31 L CB 1.126 43.164 42.059 -0.034 0.000 1.110 31 L HN 0.479 nan 8.230 nan 0.000 0.466 32 A N 1.735 124.573 122.820 0.030 0.000 2.604 32 A HA 0.196 4.516 4.320 -0.000 0.000 0.248 32 A C 1.146 178.745 177.584 0.025 0.000 1.466 32 A CA 0.072 52.143 52.037 0.057 0.000 1.222 32 A CB -1.388 17.619 19.000 0.013 0.000 0.945 32 A HN 0.889 nan 8.150 nan 0.000 0.600 33 G N 0.450 109.249 108.800 -0.002 0.000 2.444 33 G HA2 0.359 4.319 3.960 -0.000 0.000 0.289 33 G HA3 0.359 4.319 3.960 -0.000 0.000 0.289 33 G C 0.308 175.184 174.900 -0.041 0.000 0.814 33 G CA 1.007 46.072 45.100 -0.058 0.000 1.820 33 G HN 1.652 nan 8.290 nan 0.000 0.453 34 S N 1.135 116.831 115.700 -0.006 0.000 2.777 34 S HA -0.183 4.287 4.470 -0.000 0.000 0.851 34 S C 0.235 174.852 174.600 0.029 0.000 0.780 34 S CA 0.054 58.270 58.200 0.026 0.000 1.556 34 S CB -1.275 61.937 63.200 0.019 0.000 1.114 34 S HN 1.142 nan 8.310 nan 0.000 0.404 35 I N 6.077 126.666 120.570 0.031 0.000 4.240 35 I HA 0.372 4.542 4.170 -0.000 0.000 0.331 35 I C 0.490 176.622 176.117 0.025 0.000 1.381 35 I CA -0.492 60.824 61.300 0.027 0.000 1.136 35 I CB 0.172 38.181 38.000 0.017 0.000 1.137 35 I HN 0.740 nan 8.210 nan 0.000 0.411 36 I N 2.872 123.457 120.570 0.024 0.000 2.933 36 I HA -0.068 4.102 4.170 -0.000 0.000 0.301 36 I C 0.540 176.668 176.117 0.018 0.000 1.163 36 I CA 0.194 61.504 61.300 0.016 0.000 1.629 36 I CB -0.595 37.410 38.000 0.009 0.000 1.530 36 I HN -0.035 nan 8.210 nan 0.000 0.755 37 V N 6.590 126.525 119.914 0.035 0.000 3.698 37 V HA 0.237 4.357 4.120 -0.000 0.000 0.280 37 V C 1.124 177.267 176.094 0.082 0.000 0.995 37 V CA -0.690 61.658 62.300 0.079 0.000 1.000 37 V CB 0.330 32.184 31.823 0.051 0.000 1.248 37 V HN 0.829 nan 8.190 nan 0.000 0.429 38 R N 0.086 120.698 120.500 0.187 0.000 3.201 38 R HA -0.193 4.147 4.340 -0.000 0.000 0.254 38 R C 0.139 176.444 176.300 0.008 0.000 0.978 38 R CA 0.994 57.176 56.100 0.137 0.000 0.661 38 R CB -1.856 28.477 30.300 0.054 0.000 1.170 38 R HN 0.949 nan 8.270 nan 0.000 0.430 39 Q N -0.067 119.658 119.800 -0.125 0.000 1.611 39 Q HA 0.077 4.417 4.340 -0.000 0.000 0.145 39 Q C -0.094 175.557 176.000 -0.581 0.000 0.483 39 Q CA -0.437 55.198 55.803 -0.279 0.000 0.801 39 Q CB 0.541 29.182 28.738 -0.162 0.000 0.863 39 Q HN 0.256 nan 8.270 nan 0.000 0.197 40 R N 0.607 120.720 120.500 -0.645 0.000 3.424 40 R HA -0.250 4.090 4.340 -0.000 0.000 0.247 40 R C 0.148 175.832 176.300 -1.025 0.000 1.000 40 R CA 1.245 56.962 56.100 -0.639 0.000 0.672 40 R CB -1.427 28.416 30.300 -0.761 0.000 1.042 40 R HN 0.690 nan 8.270 nan 0.000 0.470 41 G N -2.988 105.190 108.800 -1.037 0.000 4.259 41 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.193 41 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.193 41 G C 0.812 175.368 174.900 -0.572 0.000 1.373 41 G CA 0.371 44.835 45.100 -1.059 0.000 1.011 41 G HN 0.212 nan 8.290 nan 0.000 0.408 42 T N 1.525 115.890 114.554 -0.315 0.000 2.714 42 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 42 T C 0.560 175.178 174.700 -0.137 0.000 1.036 42 T CA 1.401 63.410 62.100 -0.151 0.000 1.148 42 T CB -0.152 68.663 68.868 -0.087 0.000 0.856 42 T HN 0.091 nan 8.240 nan 0.000 0.462 43 K N -0.161 120.098 120.400 -0.235 0.000 2.498 43 K HA 0.468 4.788 4.320 -0.000 0.000 0.254 43 K C -1.502 174.869 176.600 -0.381 0.000 0.933 43 K CA -0.564 55.616 56.287 -0.178 0.000 0.806 43 K CB 1.910 34.388 32.500 -0.037 0.000 1.301 43 K HN 0.020 nan 8.250 nan 0.000 0.432 44 F N 2.013 121.749 119.950 -0.357 0.000 2.480 44 F HA 0.217 4.744 4.527 -0.000 0.000 0.329 44 F C 0.933 176.567 175.800 -0.276 0.000 1.091 44 F CA -0.681 56.988 58.000 -0.552 0.000 0.972 44 F CB 0.922 39.092 39.000 -1.384 0.000 1.150 44 F HN 0.397 nan 8.300 nan 0.000 0.467 45 H N 2.174 121.332 119.070 0.147 0.000 3.248 45 H HA 0.334 4.890 4.556 -0.000 0.000 0.258 45 H C -0.062 175.430 175.328 0.273 0.000 0.923 45 H CA -0.011 56.116 56.048 0.132 0.000 1.416 45 H CB -0.788 29.038 29.762 0.106 0.000 1.523 45 H HN 0.691 nan 8.280 nan 0.000 0.528 46 A N 4.496 127.461 122.820 0.243 0.000 3.888 46 A HA 0.648 4.968 4.320 -0.000 0.000 0.158 46 A C 1.633 179.250 177.584 0.055 0.000 1.485 46 A CA -0.152 52.016 52.037 0.218 0.000 1.261 46 A CB -0.552 18.587 19.000 0.232 0.000 1.670 46 A HN 0.696 nan 8.150 nan 0.000 0.661 47 G N -0.674 108.125 108.800 -0.002 0.000 2.135 47 G HA2 0.178 4.138 3.960 -0.000 0.000 0.169 47 G HA3 0.178 4.138 3.960 -0.000 0.000 0.169 47 G C 1.150 176.032 174.900 -0.029 0.000 1.597 47 G CA 1.266 46.349 45.100 -0.028 0.000 0.996 47 G HN 1.589 nan 8.290 nan 0.000 0.373 48 A N 0.142 122.941 122.820 -0.035 0.000 2.310 48 A HA 0.252 4.572 4.320 -0.000 0.000 0.230 48 A C 0.829 178.370 177.584 -0.071 0.000 1.294 48 A CA 0.303 52.316 52.037 -0.039 0.000 0.898 48 A CB -0.851 18.134 19.000 -0.024 0.000 0.917 48 A HN 0.627 nan 8.150 nan 0.000 0.491 49 N N -0.422 118.223 118.700 -0.092 0.000 2.295 49 N HA 0.533 5.273 4.740 -0.000 0.000 0.293 49 N C -0.735 174.659 175.510 -0.193 0.000 1.040 49 N CA -0.290 52.652 53.050 -0.179 0.000 0.840 49 N CB 2.087 40.479 38.487 -0.158 0.000 1.468 49 N HN -0.115 nan 8.380 nan 0.000 0.478 50 V N 1.989 121.671 119.914 -0.387 0.000 6.181 50 V HA 0.403 4.523 4.120 -0.000 0.000 0.061 50 V C 1.661 177.436 176.094 -0.533 0.000 0.822 50 V CA 0.201 62.344 62.300 -0.261 0.000 1.169 50 V CB -0.799 30.963 31.823 -0.101 0.000 2.179 50 V HN 0.803 nan 8.190 nan 0.000 0.497 51 G N 0.206 108.786 108.800 -0.367 0.000 3.799 51 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.223 51 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.223 51 G C 1.253 176.228 174.900 0.124 0.000 1.534 51 G CA 1.492 46.600 45.100 0.014 0.000 1.480 51 G HN 2.255 nan 8.290 nan 0.000 0.698 52 C N 1.959 121.287 119.300 0.047 0.000 2.128 52 C HA 0.208 4.668 4.460 -0.000 0.000 0.211 52 C C 1.558 176.619 174.990 0.118 0.000 1.117 52 C CA 0.221 59.272 59.018 0.056 0.000 2.939 52 C CB -1.934 25.688 27.740 -0.196 0.000 1.733 52 C HN 2.307 nan 8.230 nan 0.000 0.286 53 G N 5.183 114.097 108.800 0.190 0.000 2.771 53 G HA2 0.315 4.275 3.960 -0.000 0.000 0.242 53 G HA3 0.315 4.275 3.960 -0.000 0.000 0.242 53 G C 0.694 175.572 174.900 -0.037 0.000 1.233 53 G CA 0.051 45.190 45.100 0.065 0.000 0.858 53 G HN 1.372 nan 8.290 nan 0.000 0.591 54 R N -0.306 120.149 120.500 -0.075 0.000 2.170 54 R HA -0.100 4.240 4.340 -0.000 0.000 0.242 54 R C 0.988 177.128 176.300 -0.268 0.000 1.145 54 R CA 1.705 57.723 56.100 -0.137 0.000 0.984 54 R CB -0.312 29.927 30.300 -0.102 0.000 0.869 54 R HN 0.482 nan 8.270 nan 0.000 0.455 55 D N 1.291 121.569 120.400 -0.204 0.000 3.057 55 D HA -0.023 4.617 4.640 -0.000 0.000 0.246 55 D C -0.542 175.671 176.300 -0.144 0.000 1.238 55 D CA -0.628 53.231 54.000 -0.236 0.000 0.949 55 D CB -0.628 40.102 40.800 -0.118 0.000 1.086 55 D HN 0.281 nan 8.370 nan 0.000 0.487 56 H N -0.803 118.248 119.070 -0.031 0.000 2.458 56 H HA -0.183 4.373 4.556 -0.000 0.000 0.322 56 H C -0.468 174.846 175.328 -0.022 0.000 1.038 56 H CA 1.102 57.122 56.048 -0.047 0.000 1.120 56 H CB -2.234 27.487 29.762 -0.069 0.000 1.489 56 H HN 0.259 nan 8.280 nan 0.000 0.399 57 T N 3.140 117.757 114.554 0.105 0.000 2.801 57 T HA 0.282 4.632 4.350 -0.000 0.000 0.306 57 T C 0.590 175.399 174.700 0.183 0.000 1.020 57 T CA -0.895 61.272 62.100 0.112 0.000 0.948 57 T CB 0.793 69.710 68.868 0.081 0.000 0.962 57 T HN 0.048 nan 8.240 nan 0.000 0.465 58 L N 5.950 127.236 121.223 0.104 0.000 2.410 58 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 58 L C 0.016 176.954 176.870 0.114 0.000 1.144 58 L CA -0.189 54.682 54.840 0.051 0.000 0.863 58 L CB -1.235 40.809 42.059 -0.024 0.000 1.140 58 L HN 0.604 nan 8.230 nan 0.000 0.463 59 F N 0.331 120.268 119.950 -0.022 0.000 2.613 59 F HA 0.874 5.401 4.527 -0.000 0.000 0.314 59 F C 0.113 175.898 175.800 -0.025 0.000 1.075 59 F CA -1.695 56.285 58.000 -0.033 0.000 0.945 59 F CB 1.155 40.138 39.000 -0.029 0.000 1.310 59 F HN 0.472 nan 8.300 nan 0.000 0.467 60 A N 2.542 125.410 122.820 0.080 0.000 2.491 60 A HA 0.200 4.520 4.320 -0.000 0.000 0.261 60 A C 1.008 178.606 177.584 0.023 0.000 1.101 60 A CA -0.340 51.693 52.037 -0.006 0.000 0.772 60 A CB 0.150 19.172 19.000 0.035 0.000 1.043 60 A HN 0.931 nan 8.150 nan 0.000 0.501 61 K N 1.059 121.390 120.400 -0.116 0.000 2.361 61 K HA 0.281 4.601 4.320 -0.000 0.000 0.196 61 K C 0.128 176.741 176.600 0.023 0.000 1.039 61 K CA 1.080 57.338 56.287 -0.047 0.000 1.001 61 K CB 0.114 32.534 32.500 -0.133 0.000 0.795 61 K HN 0.903 nan 8.250 nan 0.000 0.495 62 A N 2.681 125.507 122.820 0.010 0.000 2.512 62 A HA 0.135 4.455 4.320 -0.000 0.000 0.290 62 A C -1.611 175.983 177.584 0.016 0.000 1.041 62 A CA -1.089 50.961 52.037 0.020 0.000 0.911 62 A CB 0.397 19.404 19.000 0.012 0.000 1.407 62 A HN 0.307 nan 8.150 nan 0.000 0.398 63 D N 1.655 122.071 120.400 0.026 0.000 2.648 63 D HA 0.371 5.011 4.640 -0.000 0.000 0.229 63 D C 0.651 176.966 176.300 0.024 0.000 1.119 63 D CA 1.372 55.388 54.000 0.026 0.000 0.850 63 D CB 0.614 41.432 40.800 0.031 0.000 1.169 63 D HN 1.135 nan 8.370 nan 0.000 0.489 64 G N 1.142 109.959 108.800 0.029 0.000 2.529 64 G HA2 0.356 4.316 3.960 -0.000 0.000 0.238 64 G HA3 0.356 4.316 3.960 -0.000 0.000 0.238 64 G C -1.111 173.819 174.900 0.051 0.000 1.207 64 G CA -0.976 44.144 45.100 0.033 0.000 0.928 64 G HN 0.457 nan 8.290 nan 0.000 0.495 65 K N -0.312 120.120 120.400 0.055 0.000 2.095 65 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 65 K C -0.344 176.300 176.600 0.074 0.000 0.977 65 K CA -0.531 55.806 56.287 0.084 0.000 0.900 65 K CB 2.138 34.686 32.500 0.079 0.000 1.060 65 K HN 0.204 nan 8.250 nan 0.000 0.449 66 V N 2.751 122.733 119.914 0.113 0.000 2.732 66 V HA 0.048 4.168 4.120 -0.000 0.000 0.297 66 V C 0.902 177.044 176.094 0.079 0.000 1.060 66 V CA -0.004 62.334 62.300 0.062 0.000 1.038 66 V CB 1.416 33.293 31.823 0.089 0.000 1.003 66 V HN 0.751 nan 8.190 nan 0.000 0.481 67 K N 2.630 123.027 120.400 -0.005 0.000 2.312 67 K HA 0.409 4.729 4.320 -0.000 0.000 0.230 67 K C -0.564 176.150 176.600 0.189 0.000 1.048 67 K CA 0.031 56.354 56.287 0.060 0.000 0.938 67 K CB -0.038 32.474 32.500 0.019 0.000 1.139 67 K HN 0.360 nan 8.250 nan 0.000 0.461 68 F N 0.557 120.552 119.950 0.075 0.000 2.152 68 F HA -0.174 4.353 4.527 -0.000 0.000 0.503 68 F C 0.057 175.905 175.800 0.080 0.000 1.268 68 F CA 0.534 58.583 58.000 0.080 0.000 1.619 68 F CB -0.914 38.127 39.000 0.067 0.000 2.580 68 F HN 0.363 nan 8.300 nan 0.000 0.727 69 E N 0.158 120.525 120.200 0.278 0.000 2.475 69 E HA 0.898 5.248 4.350 -0.000 0.000 0.221 69 E C -1.293 175.437 176.600 0.215 0.000 0.793 69 E CA -1.244 55.272 56.400 0.193 0.000 0.922 69 E CB 2.704 32.477 29.700 0.122 0.000 1.778 69 E HN 0.352 nan 8.360 nan 0.000 0.392 70 V N 1.284 121.299 119.914 0.168 0.000 2.809 70 V HA 0.322 4.442 4.120 -0.000 0.000 0.290 70 V C -1.698 174.467 176.094 0.118 0.000 1.305 70 V CA -0.510 61.904 62.300 0.190 0.000 0.939 70 V CB 1.468 33.372 31.823 0.135 0.000 1.081 70 V HN 0.479 nan 8.190 nan 0.000 0.439 71 K N 3.857 124.347 120.400 0.149 0.000 2.651 71 K HA 0.836 5.156 4.320 -0.000 0.000 0.283 71 K C 1.090 177.708 176.600 0.029 0.000 1.018 71 K CA 0.272 56.566 56.287 0.012 0.000 1.127 71 K CB 0.916 33.309 32.500 -0.178 0.000 1.501 71 K HN 0.721 nan 8.250 nan 0.000 0.608 72 G N 0.710 109.501 108.800 -0.014 0.000 3.277 72 G HA2 0.105 4.065 3.960 -0.000 0.000 0.243 72 G HA3 0.105 4.065 3.960 -0.000 0.000 0.243 72 G C -1.605 173.290 174.900 -0.007 0.000 1.107 72 G CA -0.182 44.912 45.100 -0.011 0.000 0.771 72 G HN 0.380 nan 8.290 nan 0.000 0.544 73 P HA 0.142 nan 4.420 nan 0.000 0.261 73 P C -0.171 177.130 177.300 0.002 0.000 1.650 73 P CA 0.057 63.151 63.100 -0.010 0.000 0.846 73 P CB -0.391 31.292 31.700 -0.028 0.000 1.758 74 K N 1.602 122.008 120.400 0.009 0.000 6.865 74 K HA -0.223 4.097 4.320 -0.000 0.000 0.761 74 K C 0.606 177.225 176.600 0.031 0.000 2.274 74 K CA 0.275 56.572 56.287 0.016 0.000 1.700 74 K CB -0.694 31.813 32.500 0.012 0.000 1.937 74 K HN 0.288 nan 8.250 nan 0.000 0.307 75 N N 1.800 120.525 118.700 0.041 0.000 1.099 75 N HA -0.331 4.409 4.740 -0.000 0.000 0.125 75 N C -0.559 175.006 175.510 0.091 0.000 0.649 75 N CA 2.595 55.682 53.050 0.062 0.000 0.865 75 N CB -0.255 38.263 38.487 0.051 0.000 1.240 75 N HN 0.963 nan 8.380 nan 0.000 0.580 76 R N -0.635 119.917 120.500 0.088 0.000 1.050 76 R HA -0.172 4.168 4.340 -0.000 0.000 0.427 76 R C 0.241 176.628 176.300 0.144 0.000 1.355 76 R CA 1.072 57.219 56.100 0.078 0.000 1.110 76 R CB -0.298 30.000 30.300 -0.003 0.000 3.300 76 R HN 0.670 nan 8.270 nan 0.000 0.509 77 K N 2.777 123.221 120.400 0.073 0.000 2.057 77 K HA 0.331 4.651 4.320 -0.000 0.000 0.209 77 K C -0.379 176.375 176.600 0.257 0.000 1.028 77 K CA 1.693 58.067 56.287 0.146 0.000 0.950 77 K CB 0.063 32.636 32.500 0.122 0.000 0.784 77 K HN 0.434 nan 8.250 nan 0.000 0.448 78 F N -0.351 119.700 119.950 0.168 0.000 2.134 78 F HA -0.155 4.372 4.527 -0.000 0.000 0.495 78 F C -0.644 175.161 175.800 0.007 0.000 1.259 78 F CA -0.178 57.867 58.000 0.075 0.000 1.591 78 F CB -1.087 37.924 39.000 0.019 0.000 2.539 78 F HN -0.020 nan 8.300 nan 0.000 0.726 79 I N 3.803 124.414 120.570 0.067 0.000 2.362 79 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 79 I C 0.265 176.339 176.117 -0.072 0.000 0.994 79 I CA -0.333 60.865 61.300 -0.170 0.000 1.158 79 I CB 1.627 39.389 38.000 -0.397 0.000 1.315 79 I HN 0.573 nan 8.210 nan 0.000 0.451 80 S N 6.458 122.118 115.700 -0.067 0.000 2.776 80 S HA 0.718 5.188 4.470 -0.000 0.000 0.306 80 S C -0.393 174.173 174.600 -0.057 0.000 1.114 80 S CA -0.871 57.305 58.200 -0.041 0.000 0.973 80 S CB 2.169 65.360 63.200 -0.016 0.000 1.250 80 S HN 0.441 nan 8.310 nan 0.000 0.549 81 I N 0.998 121.547 120.570 -0.036 0.000 2.497 81 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 81 I C -0.295 175.819 176.117 -0.005 0.000 1.060 81 I CA -0.253 61.034 61.300 -0.022 0.000 1.071 81 I CB 1.801 39.784 38.000 -0.028 0.000 1.216 81 I HN 0.653 nan 8.210 nan 0.000 0.442 82 E N 3.585 123.791 120.200 0.010 0.000 2.369 82 E HA 0.577 4.927 4.350 -0.000 0.000 0.255 82 E C -0.089 176.521 176.600 0.017 0.000 1.172 82 E CA -0.561 55.848 56.400 0.014 0.000 0.932 82 E CB 1.161 30.876 29.700 0.025 0.000 1.040 82 E HN 0.640 nan 8.360 nan 0.000 0.454 83 A N 1.220 124.050 122.820 0.015 0.000 2.293 83 A HA 0.365 4.685 4.320 -0.000 0.000 0.302 83 A C -0.218 177.379 177.584 0.022 0.000 1.119 83 A CA -0.432 51.615 52.037 0.017 0.000 0.823 83 A CB 0.584 19.591 19.000 0.012 0.000 1.097 83 A HN 0.666 nan 8.150 nan 0.000 0.491 84 E N 0.000 120.214 120.200 0.024 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 29.721 29.700 0.034 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440