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 1f6m_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPSKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 D N 0.096 120.508 120.400 0.020 0.000 2.510 2 D HA 0.258 4.898 4.640 0.000 0.000 0.234 2 D C 1.047 177.362 176.300 0.024 0.000 1.178 2 D CA -0.155 53.853 54.000 0.013 0.000 0.816 2 D CB 0.073 40.874 40.800 0.001 0.000 1.143 2 D HN 0.305 nan 8.370 nan 0.000 0.526 3 K N 0.147 120.566 120.400 0.032 0.000 2.344 3 K HA 0.226 4.546 4.320 0.000 0.000 0.200 3 K C 0.711 177.333 176.600 0.037 0.000 1.132 3 K CA -0.269 56.035 56.287 0.028 0.000 0.935 3 K CB 1.110 33.621 32.500 0.019 0.000 1.089 3 K HN -0.025 nan 8.250 nan 0.000 0.496 4 I N 4.127 124.722 120.570 0.041 0.000 2.792 4 I HA -0.101 4.069 4.170 0.000 0.000 0.284 4 I C 0.229 176.395 176.117 0.081 0.000 1.166 4 I CA 0.346 61.655 61.300 0.014 0.000 1.375 4 I CB -0.691 37.289 38.000 -0.033 0.000 1.421 4 I HN 0.128 nan 8.210 nan 0.000 0.544 5 I N 7.634 128.223 120.570 0.032 0.000 2.574 5 I HA -0.054 4.116 4.170 0.000 0.000 0.291 5 I C 0.734 176.887 176.117 0.061 0.000 1.131 5 I CA -0.147 61.193 61.300 0.067 0.000 1.352 5 I CB -0.945 37.066 38.000 0.019 0.000 1.431 5 I HN 0.344 nan 8.210 nan 0.000 0.543 6 H N 6.366 125.448 119.070 0.020 0.000 3.198 6 H HA 0.251 4.807 4.556 0.000 0.000 0.255 6 H C 0.557 175.918 175.328 0.055 0.000 1.729 6 H CA -0.125 55.953 56.048 0.050 0.000 1.495 6 H CB -0.235 29.561 29.762 0.056 0.000 1.807 6 H HN 0.436 nan 8.280 nan 0.000 0.554 7 L N 1.229 122.514 121.223 0.102 0.000 2.428 7 L HA 0.055 4.395 4.340 0.000 0.000 0.266 7 L C 0.902 177.836 176.870 0.106 0.000 1.269 7 L CA 0.461 55.365 54.840 0.106 0.000 0.821 7 L CB 0.237 42.377 42.059 0.135 0.000 1.095 7 L HN 0.575 nan 8.230 nan 0.000 0.559 8 T N -4.457 110.163 114.554 0.110 0.000 2.993 8 T HA 0.186 4.536 4.350 0.000 0.000 0.312 8 T C 0.181 174.936 174.700 0.092 0.000 1.115 8 T CA -0.864 61.285 62.100 0.080 0.000 1.027 8 T CB 1.699 70.609 68.868 0.070 0.000 1.116 8 T HN 0.495 nan 8.240 nan 0.000 0.464 9 D N 1.942 122.369 120.400 0.044 0.000 2.268 9 D HA -0.187 4.453 4.640 0.000 0.000 0.189 9 D C 1.268 177.625 176.300 0.094 0.000 1.010 9 D CA 2.303 56.321 54.000 0.031 0.000 0.862 9 D CB -0.164 40.645 40.800 0.016 0.000 0.943 9 D HN 0.790 nan 8.370 nan 0.000 0.451 10 D N -0.277 120.172 120.400 0.082 0.000 2.095 10 D HA -0.103 4.538 4.640 0.000 0.000 0.192 10 D C 0.864 177.235 176.300 0.118 0.000 0.990 10 D CA 1.759 55.811 54.000 0.087 0.000 0.836 10 D CB -0.314 40.522 40.800 0.059 0.000 0.979 10 D HN 0.177 nan 8.370 nan 0.000 0.447 11 S N -0.316 115.447 115.700 0.104 0.000 4.117 11 S HA 0.095 4.565 4.470 0.000 0.000 0.191 11 S C 0.262 174.951 174.600 0.148 0.000 1.308 11 S CA -0.525 57.731 58.200 0.092 0.000 0.906 11 S CB -0.600 62.636 63.200 0.061 0.000 1.565 11 S HN 0.219 nan 8.310 nan 0.000 0.439 12 F N 2.129 122.072 119.950 -0.012 0.000 2.444 12 F HA 0.231 4.758 4.527 0.000 0.000 0.263 12 F C 1.865 177.624 175.800 -0.068 0.000 0.912 12 F CA 0.378 58.357 58.000 -0.035 0.000 1.122 12 F CB -0.420 38.585 39.000 0.008 0.000 1.246 12 F HN 0.438 nan 8.300 nan 0.000 0.752 13 D N 0.176 120.556 120.400 -0.034 0.000 2.158 13 D HA -0.198 4.442 4.640 0.000 0.000 0.197 13 D C 1.719 177.917 176.300 -0.170 0.000 0.995 13 D CA 2.096 56.000 54.000 -0.160 0.000 0.846 13 D CB -0.137 40.676 40.800 0.022 0.000 0.941 13 D HN 0.466 nan 8.370 nan 0.000 0.456 14 T N -2.669 111.834 114.554 -0.085 0.000 3.163 14 T HA -0.045 4.305 4.350 0.000 0.000 0.260 14 T C 0.794 175.430 174.700 -0.107 0.000 1.156 14 T CA 0.780 62.838 62.100 -0.070 0.000 1.072 14 T CB 0.238 69.093 68.868 -0.021 0.000 0.937 14 T HN 0.013 nan 8.240 nan 0.000 0.528 15 D N 0.471 120.757 120.400 -0.190 0.000 3.239 15 D HA 0.209 4.849 4.640 0.000 0.000 0.265 15 D C 2.202 178.322 176.300 -0.301 0.000 1.442 15 D CA 0.116 53.996 54.000 -0.200 0.000 1.178 15 D CB -0.261 40.440 40.800 -0.165 0.000 1.198 15 D HN 0.215 nan 8.370 nan 0.000 0.366 16 V N 1.118 120.701 119.914 -0.551 0.000 2.407 16 V HA -0.094 4.027 4.120 0.000 0.000 0.245 16 V C 2.237 177.965 176.094 -0.610 0.000 1.041 16 V CA 1.193 63.099 62.300 -0.657 0.000 1.040 16 V CB -0.336 30.809 31.823 -1.129 0.000 0.671 16 V HN 0.061 nan 8.190 nan 0.000 0.455 17 L N 0.415 121.248 121.223 -0.650 0.000 2.179 17 L HA -0.060 4.280 4.340 0.000 0.000 0.208 17 L C 2.361 179.119 176.870 -0.187 0.000 1.096 17 L CA 1.763 56.369 54.840 -0.389 0.000 0.779 17 L CB -0.711 41.177 42.059 -0.285 0.000 0.922 17 L HN 0.482 nan 8.230 nan 0.000 0.443 18 K N 0.026 120.322 120.400 -0.174 0.000 2.108 18 K HA 0.275 4.595 4.320 0.000 0.000 0.204 18 K C 1.119 177.670 176.600 -0.081 0.000 1.036 18 K CA 0.475 56.704 56.287 -0.097 0.000 0.965 18 K CB -0.526 31.927 32.500 -0.077 0.000 0.804 18 K HN -0.004 nan 8.250 nan 0.000 0.454 19 A N 4.322 127.084 122.820 -0.098 0.000 2.563 19 A HA -0.023 4.297 4.320 0.000 0.000 0.256 19 A C -0.184 177.368 177.584 -0.054 0.000 1.056 19 A CA 0.101 52.096 52.037 -0.070 0.000 0.775 19 A CB -0.556 18.397 19.000 -0.078 0.000 0.973 19 A HN 0.590 nan 8.150 nan 0.000 0.516 20 D N 2.238 122.619 120.400 -0.031 0.000 2.378 20 D HA 0.417 5.057 4.640 0.000 0.000 0.238 20 D C 0.488 176.783 176.300 -0.008 0.000 1.180 20 D CA 0.875 54.867 54.000 -0.014 0.000 0.895 20 D CB 0.596 41.391 40.800 -0.007 0.000 1.192 20 D HN 1.661 nan 8.370 nan 0.000 0.438 21 G N -0.857 107.946 108.800 0.006 0.000 2.587 21 G HA2 0.410 4.370 3.960 0.000 0.000 0.686 21 G HA3 0.410 4.370 3.960 0.000 0.000 0.686 21 G C -0.670 174.249 174.900 0.031 0.000 1.236 21 G CA -0.314 44.795 45.100 0.015 0.000 0.820 21 G HN 0.961 nan 8.290 nan 0.000 0.645 22 A N 0.776 123.621 122.820 0.041 0.000 2.410 22 A HA 0.609 4.929 4.320 0.000 0.000 0.292 22 A C 0.440 178.064 177.584 0.066 0.000 1.232 22 A CA 0.313 52.387 52.037 0.061 0.000 0.893 22 A CB 0.012 19.044 19.000 0.054 0.000 1.131 22 A HN 1.828 nan 8.150 nan 0.000 0.530 23 I N 3.759 124.381 120.570 0.087 0.000 2.362 23 I HA 0.455 4.625 4.170 0.000 0.000 0.289 23 I C -0.981 175.216 176.117 0.133 0.000 0.994 23 I CA -1.164 60.181 61.300 0.075 0.000 1.158 23 I CB 1.193 39.203 38.000 0.017 0.000 1.315 23 I HN 0.561 nan 8.210 nan 0.000 0.451 24 L N 8.849 130.127 121.223 0.093 0.000 2.290 24 L HA 0.427 4.767 4.340 0.000 0.000 0.284 24 L C -0.894 176.025 176.870 0.082 0.000 1.078 24 L CA 0.066 54.964 54.840 0.097 0.000 0.815 24 L CB 1.362 43.456 42.059 0.058 0.000 1.162 24 L HN 0.392 nan 8.230 nan 0.000 0.435 25 V N 4.370 124.357 119.914 0.121 0.000 2.384 25 V HA 0.316 4.436 4.120 0.000 0.000 0.287 25 V C -0.693 175.366 176.094 -0.059 0.000 1.020 25 V CA -0.664 61.661 62.300 0.041 0.000 0.850 25 V CB 1.533 33.476 31.823 0.200 0.000 0.987 25 V HN 0.780 nan 8.190 nan 0.000 0.436 26 D N 4.083 124.396 120.400 -0.144 0.000 2.454 26 D HA 0.397 5.038 4.640 0.000 0.000 0.225 26 D C -0.732 175.531 176.300 -0.062 0.000 1.081 26 D CA -0.275 53.683 54.000 -0.070 0.000 0.864 26 D CB 0.447 41.197 40.800 -0.084 0.000 1.040 26 D HN 0.282 nan 8.370 nan 0.000 0.517 27 F N 5.092 125.088 119.950 0.076 0.000 2.444 27 F HA 0.360 4.887 4.527 0.000 0.000 0.360 27 F C 0.325 176.185 175.800 0.098 0.000 1.106 27 F CA -0.390 57.641 58.000 0.053 0.000 1.170 27 F CB 0.413 39.401 39.000 -0.020 0.000 1.113 27 F HN 0.332 nan 8.300 nan 0.000 0.521 28 W N 2.265 123.537 121.300 -0.047 0.000 3.098 28 W HA 0.899 5.559 4.660 0.000 0.000 0.367 28 W C -1.971 174.360 176.519 -0.314 0.000 1.163 28 W CA -1.983 55.268 57.345 -0.156 0.000 1.113 28 W CB 1.409 30.772 29.460 -0.162 0.000 1.501 28 W HN 0.627 nan 8.180 nan 0.000 0.598 29 A N 0.594 122.998 122.820 -0.693 0.000 2.555 29 A HA 0.360 4.681 4.320 0.000 0.000 0.297 29 A C 0.233 177.331 177.584 -0.810 0.000 1.060 29 A CA -0.444 50.774 52.037 -1.364 0.000 0.710 29 A CB 1.527 19.225 19.000 -2.169 0.000 1.282 29 A HN 0.594 nan 8.150 nan 0.000 0.399 30 E N 0.719 120.512 120.200 -0.679 0.000 2.510 30 E HA -0.147 4.203 4.350 0.000 0.000 0.202 30 E C 0.844 177.464 176.600 0.033 0.000 1.072 30 E CA 1.661 58.020 56.400 -0.068 0.000 0.883 30 E CB -0.072 29.634 29.700 0.011 0.000 0.818 30 E HN 0.836 nan 8.360 nan 0.000 0.548 31 W N -1.204 120.110 121.300 0.023 0.000 3.013 31 W HA 0.229 4.889 4.660 0.000 0.000 0.280 31 W C 0.713 177.257 176.519 0.042 0.000 1.249 31 W CA -0.838 56.522 57.345 0.024 0.000 1.577 31 W CB -0.465 28.990 29.460 -0.008 0.000 1.057 31 W HN -0.102 nan 8.180 nan 0.000 0.613 32 C N 3.650 122.905 119.300 -0.076 0.000 2.203 32 C HA 0.637 5.097 4.460 0.000 0.000 0.325 32 C C 2.141 177.166 174.990 0.058 0.000 1.156 32 C CA 0.245 59.292 59.018 0.049 0.000 1.597 32 C CB -0.796 26.913 27.740 -0.051 0.000 2.148 32 C HN 0.622 nan 8.230 nan 0.000 0.472 33 G N 6.479 115.330 108.800 0.085 0.000 2.628 33 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 33 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 33 G C -0.561 174.364 174.900 0.042 0.000 1.240 33 G CA 1.280 46.417 45.100 0.063 0.000 0.792 33 G HN 0.601 nan 8.290 nan 0.000 0.593 34 P HA -0.118 nan 4.420 nan 0.000 0.218 34 P C 2.167 179.474 177.300 0.013 0.000 1.147 34 P CA 1.817 64.926 63.100 0.016 0.000 0.827 34 P CB -0.100 31.612 31.700 0.020 0.000 0.778 35 S N -0.029 115.698 115.700 0.044 0.000 2.355 35 S HA -0.153 4.317 4.470 0.000 0.000 0.222 35 S C 1.666 176.284 174.600 0.029 0.000 1.031 35 S CA 1.559 59.811 58.200 0.087 0.000 0.993 35 S CB -0.638 62.662 63.200 0.166 0.000 0.859 35 S HN 0.446 nan 8.310 nan 0.000 0.453 36 K N 0.218 120.638 120.400 0.034 0.000 2.459 36 K HA 0.213 4.533 4.320 0.000 0.000 0.193 36 K C 1.518 178.039 176.600 -0.132 0.000 1.030 36 K CA 0.474 56.686 56.287 -0.126 0.000 1.026 36 K CB -0.137 32.356 32.500 -0.012 0.000 0.809 36 K HN 0.148 nan 8.250 nan 0.000 0.504 37 M N 0.994 120.549 119.600 -0.074 0.000 2.556 37 M HA 0.251 4.731 4.480 0.000 0.000 0.245 37 M C 1.281 177.529 176.300 -0.088 0.000 1.128 37 M CA 0.604 55.864 55.300 -0.066 0.000 1.069 37 M CB 0.146 32.725 32.600 -0.034 0.000 1.469 37 M HN 0.196 nan 8.290 nan 0.000 0.494 38 I N -1.313 119.186 120.570 -0.118 0.000 2.731 38 I HA -0.049 4.121 4.170 0.000 0.000 0.260 38 I C 2.224 178.242 176.117 -0.166 0.000 1.138 38 I CA 0.660 61.884 61.300 -0.127 0.000 1.461 38 I CB -0.453 37.474 38.000 -0.123 0.000 1.128 38 I HN 0.255 nan 8.210 nan 0.000 0.438 39 A N 2.063 124.738 122.820 -0.242 0.000 1.944 39 A HA -0.239 4.081 4.320 0.000 0.000 0.222 39 A C -0.098 177.383 177.584 -0.171 0.000 1.237 39 A CA 2.402 54.275 52.037 -0.274 0.000 0.668 39 A CB -2.166 16.625 19.000 -0.348 0.000 0.830 39 A HN 0.275 nan 8.150 nan 0.000 0.471 40 P HA -0.139 nan 4.420 nan 0.000 0.213 40 P C 1.441 178.697 177.300 -0.075 0.000 1.170 40 P CA 1.207 64.255 63.100 -0.087 0.000 0.898 40 P CB -0.194 31.464 31.700 -0.069 0.000 0.787 41 I N -1.328 119.196 120.570 -0.076 0.000 2.315 41 I HA -0.237 3.933 4.170 0.000 0.000 0.251 41 I C 2.186 178.257 176.117 -0.076 0.000 1.125 41 I CA 1.305 62.565 61.300 -0.067 0.000 1.392 41 I CB -0.679 37.279 38.000 -0.070 0.000 1.065 41 I HN -0.067 nan 8.210 nan 0.000 0.424 42 L N 0.078 121.243 121.223 -0.098 0.000 2.201 42 L HA -0.199 4.142 4.340 0.000 0.000 0.212 42 L C 2.054 178.882 176.870 -0.070 0.000 1.105 42 L CA 1.038 55.819 54.840 -0.099 0.000 0.775 42 L CB -0.659 41.321 42.059 -0.133 0.000 0.913 42 L HN 0.253 nan 8.230 nan 0.000 0.440 43 D N 0.572 120.935 120.400 -0.062 0.000 2.084 43 D HA -0.154 4.486 4.640 0.000 0.000 0.196 43 D C 1.619 177.911 176.300 -0.013 0.000 0.985 43 D CA 1.136 55.116 54.000 -0.034 0.000 0.826 43 D CB -0.121 40.658 40.800 -0.034 0.000 0.978 43 D HN 0.362 nan 8.370 nan 0.000 0.456 44 E N -0.025 120.167 120.200 -0.014 0.000 2.482 44 E HA -0.039 4.311 4.350 0.000 0.000 0.200 44 E C 0.865 177.483 176.600 0.031 0.000 1.147 44 E CA 0.012 56.418 56.400 0.010 0.000 0.912 44 E CB 0.396 30.098 29.700 0.005 0.000 0.938 44 E HN 0.292 nan 8.360 nan 0.000 0.519 45 I N -0.618 119.960 120.570 0.013 0.000 4.197 45 I HA 0.070 4.240 4.170 0.000 0.000 0.307 45 I C 2.102 178.261 176.117 0.071 0.000 1.236 45 I CA 0.412 61.719 61.300 0.011 0.000 1.321 45 I CB -0.702 37.229 38.000 -0.115 0.000 1.309 45 I HN 0.020 nan 8.210 nan 0.000 0.450 46 A N 0.868 123.708 122.820 0.033 0.000 1.972 46 A HA -0.187 4.133 4.320 0.000 0.000 0.219 46 A C 1.782 179.404 177.584 0.064 0.000 1.169 46 A CA 2.152 54.215 52.037 0.043 0.000 0.635 46 A CB -0.431 18.578 19.000 0.015 0.000 0.810 46 A HN 0.352 nan 8.150 nan 0.000 0.446 47 D N -0.610 119.826 120.400 0.061 0.000 2.202 47 D HA -0.002 4.638 4.640 0.000 0.000 0.214 47 D C 1.726 178.073 176.300 0.078 0.000 0.967 47 D CA 1.001 55.034 54.000 0.054 0.000 0.871 47 D CB -0.286 40.535 40.800 0.035 0.000 1.020 47 D HN 0.545 nan 8.370 nan 0.000 0.474 48 E N -0.898 119.378 120.200 0.126 0.000 2.516 48 E HA -0.087 4.263 4.350 0.000 0.000 0.199 48 E C 0.156 176.889 176.600 0.222 0.000 1.069 48 E CA 0.511 57.010 56.400 0.164 0.000 0.876 48 E CB 0.225 30.058 29.700 0.222 0.000 0.843 48 E HN 0.382 nan 8.360 nan 0.000 0.530 49 Y N -0.198 120.102 120.300 0.000 0.000 2.830 49 Y HA 0.148 4.698 4.550 0.000 0.000 0.255 49 Y C 0.497 176.398 175.900 0.000 0.000 1.130 49 Y CA -0.572 57.529 58.100 0.002 0.000 1.217 49 Y CB 0.345 38.809 38.460 0.007 0.000 1.296 49 Y HN -0.089 nan 8.280 nan 0.000 0.571 50 Q N -0.073 119.789 119.800 0.104 0.000 2.539 50 Q HA 0.229 4.569 4.340 0.000 0.000 0.268 50 Q C 1.596 177.616 176.000 0.033 0.000 1.109 50 Q CA 1.807 57.646 55.803 0.060 0.000 0.968 50 Q CB 0.401 29.160 28.738 0.035 0.000 1.309 50 Q HN 0.688 nan 8.270 nan 0.000 0.497 51 G N 1.759 110.575 108.800 0.026 0.000 2.494 51 G HA2 -0.397 3.563 3.960 0.000 0.000 0.252 51 G HA3 -0.397 3.563 3.960 0.000 0.000 0.252 51 G C 0.633 175.543 174.900 0.016 0.000 1.025 51 G CA 1.221 46.329 45.100 0.013 0.000 0.638 51 G HN 0.729 nan 8.290 nan 0.000 0.544 52 K N -0.798 119.619 120.400 0.028 0.000 2.414 52 K HA 0.696 5.016 4.320 0.000 0.000 0.204 52 K C 0.109 176.757 176.600 0.080 0.000 1.026 52 K CA -0.025 56.283 56.287 0.035 0.000 1.108 52 K CB 0.680 33.182 32.500 0.004 0.000 0.855 52 K HN 0.918 nan 8.250 nan 0.000 0.517 53 L N -0.115 121.159 121.223 0.086 0.000 2.789 53 L HA 0.298 4.638 4.340 0.000 0.000 0.254 53 L C -2.114 174.795 176.870 0.066 0.000 0.952 53 L CA 0.022 54.917 54.840 0.092 0.000 0.942 53 L CB 2.094 44.242 42.059 0.148 0.000 1.502 53 L HN 0.095 nan 8.230 nan 0.000 0.425 54 T N 2.831 117.413 114.554 0.047 0.000 2.829 54 T HA 0.760 5.110 4.350 0.000 0.000 0.280 54 T C -1.054 173.657 174.700 0.018 0.000 0.999 54 T CA -0.477 61.639 62.100 0.027 0.000 0.983 54 T CB 1.886 70.761 68.868 0.012 0.000 0.968 54 T HN 0.411 nan 8.240 nan 0.000 0.446 55 V N 2.378 122.293 119.914 0.002 0.000 2.459 55 V HA 0.810 4.930 4.120 0.000 0.000 0.295 55 V C -0.135 175.936 176.094 -0.038 0.000 1.029 55 V CA -0.732 61.556 62.300 -0.020 0.000 0.874 55 V CB 1.336 33.136 31.823 -0.038 0.000 0.985 55 V HN 1.087 nan 8.190 nan 0.000 0.438 56 A N 4.909 127.698 122.820 -0.050 0.000 2.353 56 A HA 0.685 5.005 4.320 0.000 0.000 0.299 56 A C -0.507 177.010 177.584 -0.111 0.000 1.089 56 A CA -0.783 51.214 52.037 -0.067 0.000 0.736 56 A CB 0.988 19.965 19.000 -0.038 0.000 1.195 56 A HN 0.767 nan 8.150 nan 0.000 0.447 57 K N 2.059 122.356 120.400 -0.172 0.000 2.268 57 K HA 0.310 4.630 4.320 0.000 0.000 0.276 57 K C -0.811 175.773 176.600 -0.026 0.000 1.080 57 K CA -0.512 55.680 56.287 -0.158 0.000 0.910 57 K CB 1.214 33.486 32.500 -0.381 0.000 1.163 57 K HN 0.483 nan 8.250 nan 0.000 0.465 58 L N 4.989 126.158 121.223 -0.090 0.000 2.449 58 L HA 0.151 4.491 4.340 0.000 0.000 0.255 58 L C -0.064 176.735 176.870 -0.118 0.000 1.167 58 L CA -0.280 54.471 54.840 -0.149 0.000 1.090 58 L CB -0.478 41.303 42.059 -0.463 0.000 1.385 58 L HN 0.531 nan 8.230 nan 0.000 0.411 59 N N 3.382 122.031 118.700 -0.087 0.000 2.395 59 N HA -0.068 4.672 4.740 0.000 0.000 0.246 59 N C 0.857 176.129 175.510 -0.397 0.000 1.246 59 N CA 0.724 53.400 53.050 -0.624 0.000 0.879 59 N CB 0.728 38.873 38.487 -0.570 0.000 1.098 59 N HN 0.743 nan 8.380 nan 0.000 0.444 60 I N -1.501 118.773 120.570 -0.494 0.000 4.240 60 I HA 0.243 4.413 4.170 0.000 0.000 0.331 60 I C 0.427 176.455 176.117 -0.148 0.000 1.381 60 I CA -0.356 60.815 61.300 -0.215 0.000 1.136 60 I CB 0.201 38.153 38.000 -0.081 0.000 1.137 60 I HN 0.215 nan 8.210 nan 0.000 0.411 61 D N 3.033 123.239 120.400 -0.323 0.000 2.133 61 D HA -0.242 4.398 4.640 0.000 0.000 0.192 61 D C 1.370 177.703 176.300 0.055 0.000 1.001 61 D CA 2.081 56.059 54.000 -0.036 0.000 0.844 61 D CB 0.013 40.724 40.800 -0.148 0.000 0.944 61 D HN 0.720 nan 8.370 nan 0.000 0.447 62 Q N -0.644 119.137 119.800 -0.032 0.000 2.215 62 Q HA 0.297 4.637 4.340 0.000 0.000 0.337 62 Q C -0.809 175.185 176.000 -0.010 0.000 0.887 62 Q CA -0.349 55.454 55.803 -0.000 0.000 1.134 62 Q CB 0.403 29.141 28.738 0.001 0.000 1.303 62 Q HN -0.005 nan 8.270 nan 0.000 0.421 63 N N 1.628 120.319 118.700 -0.015 0.000 2.884 63 N HA 0.110 4.850 4.740 0.000 0.000 0.211 63 N C -2.552 172.962 175.510 0.005 0.000 1.442 63 N CA -0.518 52.525 53.050 -0.011 0.000 0.757 63 N CB 1.865 40.332 38.487 -0.033 0.000 1.461 63 N HN 0.204 nan 8.380 nan 0.000 0.557 64 P HA 0.078 nan 4.420 nan 0.000 0.234 64 P C 1.407 178.721 177.300 0.024 0.000 1.175 64 P CA 0.459 63.580 63.100 0.035 0.000 0.801 64 P CB 0.502 32.226 31.700 0.039 0.000 0.891 65 G N 0.411 109.221 108.800 0.017 0.000 2.499 65 G HA2 -0.211 3.749 3.960 0.000 0.000 0.221 65 G HA3 -0.211 3.749 3.960 0.000 0.000 0.221 65 G C 1.267 176.177 174.900 0.017 0.000 1.109 65 G CA 1.391 46.500 45.100 0.015 0.000 0.749 65 G HN 0.237 nan 8.290 nan 0.000 0.568 66 T N 0.936 115.498 114.554 0.013 0.000 2.983 66 T HA 0.298 4.648 4.350 0.000 0.000 0.250 66 T C 2.849 177.618 174.700 0.115 0.000 1.037 66 T CA 0.855 62.975 62.100 0.033 0.000 1.142 66 T CB -0.283 68.482 68.868 -0.171 0.000 0.876 66 T HN 0.326 nan 8.240 nan 0.000 0.455 67 A N 2.752 125.593 122.820 0.036 0.000 1.884 67 A HA -0.113 4.207 4.320 0.000 0.000 0.219 67 A C 0.101 177.651 177.584 -0.056 0.000 1.197 67 A CA 1.783 53.728 52.037 -0.154 0.000 0.637 67 A CB -1.827 17.097 19.000 -0.126 0.000 0.827 67 A HN 0.362 nan 8.150 nan 0.000 0.450 68 P HA -0.240 nan 4.420 nan 0.000 0.214 68 P C 1.078 178.359 177.300 -0.032 0.000 1.169 68 P CA 1.785 64.871 63.100 -0.023 0.000 0.908 68 P CB -0.150 31.538 31.700 -0.019 0.000 0.791 69 K N -1.309 119.059 120.400 -0.053 0.000 2.184 69 K HA -0.214 4.106 4.320 0.000 0.000 0.210 69 K C 1.699 178.043 176.600 -0.427 0.000 1.048 69 K CA 1.964 58.102 56.287 -0.249 0.000 0.931 69 K CB -1.437 30.861 32.500 -0.337 0.000 0.718 69 K HN 0.426 nan 8.250 nan 0.000 0.465 70 Y N -0.929 119.354 120.300 -0.028 0.000 2.481 70 Y HA 0.330 4.880 4.550 0.000 0.000 0.247 70 Y C 1.157 177.015 175.900 -0.070 0.000 1.151 70 Y CA -0.036 58.047 58.100 -0.028 0.000 1.238 70 Y CB 0.554 38.999 38.460 -0.024 0.000 1.179 70 Y HN 0.242 nan 8.280 nan 0.000 0.524 71 G N 1.524 110.341 108.800 0.028 0.000 2.248 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 71 G C -0.290 174.589 174.900 -0.035 0.000 1.085 71 G CA -0.195 44.900 45.100 -0.008 0.000 0.845 71 G HN 0.350 nan 8.290 nan 0.000 0.494 72 I N 0.086 120.606 120.570 -0.082 0.000 2.282 72 I HA 0.362 4.532 4.170 0.000 0.000 0.290 72 I C 1.065 177.128 176.117 -0.089 0.000 1.090 72 I CA -0.516 60.700 61.300 -0.141 0.000 1.231 72 I CB 0.955 38.751 38.000 -0.340 0.000 1.434 72 I HN 0.038 nan 8.210 nan 0.000 0.487 73 R N 4.343 124.813 120.500 -0.050 0.000 3.311 73 R HA 0.494 4.834 4.340 0.000 0.000 0.332 73 R C -0.145 176.151 176.300 -0.007 0.000 1.317 73 R CA -0.370 55.717 56.100 -0.022 0.000 1.192 73 R CB 0.972 31.263 30.300 -0.016 0.000 1.454 73 R HN 0.801 nan 8.270 nan 0.000 0.605 74 G N 0.719 109.514 108.800 -0.007 0.000 2.380 74 G HA2 0.308 4.268 3.960 0.000 0.000 0.305 74 G HA3 0.308 4.268 3.960 0.000 0.000 0.305 74 G C -1.150 173.759 174.900 0.014 0.000 1.672 74 G CA -0.833 44.277 45.100 0.016 0.000 0.904 74 G HN 0.195 nan 8.290 nan 0.000 0.686 75 I N -0.324 120.275 120.570 0.048 0.000 2.892 75 I HA 0.859 5.029 4.170 0.000 0.000 0.306 75 I C -2.408 173.736 176.117 0.046 0.000 1.078 75 I CA -2.909 58.421 61.300 0.049 0.000 1.032 75 I CB 2.778 40.810 38.000 0.052 0.000 1.229 75 I HN 0.330 nan 8.210 nan 0.000 0.435 76 P HA 0.298 nan 4.420 nan 0.000 0.278 76 P C -0.825 176.495 177.300 0.033 0.000 1.238 76 P CA -0.060 63.075 63.100 0.059 0.000 0.794 76 P CB 1.460 33.189 31.700 0.049 0.000 0.955 77 T N 2.559 117.158 114.554 0.075 0.000 2.937 77 T HA 0.428 4.778 4.350 0.000 0.000 0.297 77 T C -0.257 174.514 174.700 0.118 0.000 0.991 77 T CA -0.417 61.704 62.100 0.036 0.000 0.990 77 T CB 0.553 69.407 68.868 -0.023 0.000 0.991 77 T HN 0.203 nan 8.240 nan 0.000 0.440 78 L N 4.005 125.228 121.223 0.001 0.000 2.272 78 L HA 0.560 4.900 4.340 0.000 0.000 0.289 78 L C -0.984 175.889 176.870 0.005 0.000 1.032 78 L CA -1.002 53.843 54.840 0.008 0.000 0.810 78 L CB 1.031 43.018 42.059 -0.120 0.000 1.205 78 L HN 0.320 nan 8.230 nan 0.000 0.422 79 L N 4.705 125.970 121.223 0.070 0.000 2.287 79 L HA 0.349 4.689 4.340 0.000 0.000 0.287 79 L C -0.324 176.496 176.870 -0.084 0.000 1.022 79 L CA -0.250 54.542 54.840 -0.079 0.000 0.814 79 L CB 1.519 43.446 42.059 -0.221 0.000 1.217 79 L HN 0.382 nan 8.230 nan 0.000 0.420 80 L N 4.885 126.080 121.223 -0.047 0.000 2.328 80 L HA 0.425 4.766 4.340 0.000 0.000 0.280 80 L C -0.376 176.469 176.870 -0.042 0.000 1.111 80 L CA 0.281 55.142 54.840 0.035 0.000 0.909 80 L CB -0.748 41.382 42.059 0.118 0.000 1.277 80 L HN 0.226 nan 8.230 nan 0.000 0.433 81 F N 3.773 123.756 119.950 0.055 0.000 2.426 81 F HA 0.338 4.865 4.527 0.000 0.000 0.309 81 F C 0.998 176.811 175.800 0.023 0.000 1.246 81 F CA 0.073 58.096 58.000 0.038 0.000 1.229 81 F CB 0.564 39.564 39.000 -0.000 0.000 1.255 81 F HN 0.284 nan 8.300 nan 0.000 0.558 82 K N 1.367 121.945 120.400 0.297 0.000 3.335 82 K HA 0.139 4.459 4.320 0.000 0.000 0.179 82 K C -1.373 175.305 176.600 0.129 0.000 1.179 82 K CA -0.553 55.825 56.287 0.150 0.000 0.763 82 K CB 0.136 32.697 32.500 0.102 0.000 1.022 82 K HN 0.661 nan 8.250 nan 0.000 0.560 83 N N 0.867 119.625 118.700 0.096 0.000 2.623 83 N HA -0.132 4.608 4.740 0.000 0.000 0.271 83 N C 0.254 175.811 175.510 0.078 0.000 1.206 83 N CA 1.149 54.219 53.050 0.033 0.000 0.666 83 N CB -0.867 37.637 38.487 0.027 0.000 0.887 83 N HN 0.764 nan 8.380 nan 0.000 0.554 84 G N -0.222 108.609 108.800 0.053 0.000 2.356 84 G HA2 -0.220 3.740 3.960 0.000 0.000 0.296 84 G HA3 -0.220 3.740 3.960 0.000 0.000 0.296 84 G C -0.273 174.831 174.900 0.340 0.000 1.022 84 G CA 0.857 46.056 45.100 0.164 0.000 0.961 84 G HN 0.742 nan 8.290 nan 0.000 0.510 85 E N -0.776 119.714 120.200 0.483 0.000 2.317 85 E HA 0.468 4.818 4.350 0.000 0.000 0.270 85 E C -0.108 176.626 176.600 0.222 0.000 0.899 85 E CA -0.684 55.902 56.400 0.310 0.000 0.814 85 E CB 1.585 31.392 29.700 0.179 0.000 1.296 85 E HN 0.331 nan 8.360 nan 0.000 0.404 86 V N 4.657 124.613 119.914 0.069 0.000 2.439 86 V HA 0.326 4.446 4.120 0.000 0.000 0.271 86 V C 1.167 177.236 176.094 -0.043 0.000 1.040 86 V CA 0.826 63.029 62.300 -0.161 0.000 1.002 86 V CB 0.626 32.359 31.823 -0.150 0.000 1.000 86 V HN 0.892 nan 8.190 nan 0.000 0.477 87 A N 4.293 127.087 122.820 -0.043 0.000 1.984 87 A HA 0.706 5.027 4.320 0.000 0.000 0.214 87 A C 1.047 178.629 177.584 -0.004 0.000 1.173 87 A CA 1.025 53.057 52.037 -0.008 0.000 0.673 87 A CB 0.148 19.147 19.000 -0.002 0.000 0.830 87 A HN 1.175 nan 8.150 nan 0.000 0.453 88 A N -1.944 120.886 122.820 0.016 0.000 2.536 88 A HA 0.688 5.008 4.320 0.000 0.000 0.293 88 A C -0.711 176.964 177.584 0.152 0.000 1.119 88 A CA 0.154 52.260 52.037 0.115 0.000 0.654 88 A CB 0.439 19.521 19.000 0.138 0.000 1.291 88 A HN 0.875 nan 8.150 nan 0.000 0.439 89 T N -0.683 114.000 114.554 0.215 0.000 3.012 89 T HA 0.682 5.032 4.350 0.000 0.000 0.330 89 T C -1.507 173.133 174.700 -0.099 0.000 1.321 89 T CA -0.806 61.319 62.100 0.041 0.000 1.067 89 T CB 1.780 70.638 68.868 -0.016 0.000 1.235 89 T HN 0.541 nan 8.240 nan 0.000 0.479 90 K N 2.552 122.766 120.400 -0.309 0.000 2.572 90 K HA 0.513 4.833 4.320 0.000 0.000 0.244 90 K C -1.097 175.360 176.600 -0.237 0.000 0.965 90 K CA -0.589 55.431 56.287 -0.443 0.000 0.943 90 K CB 1.734 33.661 32.500 -0.954 0.000 1.154 90 K HN 0.669 nan 8.250 nan 0.000 0.447 91 V N 2.456 122.283 119.914 -0.145 0.000 2.432 91 V HA 0.696 4.817 4.120 0.000 0.000 0.275 91 V C 0.649 176.697 176.094 -0.077 0.000 1.043 91 V CA 0.286 62.533 62.300 -0.087 0.000 0.925 91 V CB 0.803 32.593 31.823 -0.055 0.000 0.985 91 V HN 0.946 nan 8.190 nan 0.000 0.466 92 G N 3.921 112.685 108.800 -0.059 0.000 2.497 92 G HA2 0.398 4.358 3.960 0.000 0.000 0.686 92 G HA3 0.398 4.358 3.960 0.000 0.000 0.686 92 G C -0.367 174.500 174.900 -0.055 0.000 1.288 92 G CA -0.308 44.765 45.100 -0.045 0.000 0.899 92 G HN 1.235 nan 8.290 nan 0.000 0.608 93 A N -0.596 122.201 122.820 -0.037 0.000 2.292 93 A HA 1.082 5.402 4.320 0.000 0.000 0.265 93 A C 0.212 177.766 177.584 -0.050 0.000 1.133 93 A CA 1.177 53.190 52.037 -0.040 0.000 0.807 93 A CB 0.373 19.360 19.000 -0.023 0.000 1.102 93 A HN 2.556 nan 8.150 nan 0.000 0.502 94 L N -3.293 117.901 121.223 -0.048 0.000 2.992 94 L HA 0.512 4.852 4.340 0.000 0.000 0.252 94 L C -0.080 176.767 176.870 -0.039 0.000 0.983 94 L CA -0.335 54.478 54.840 -0.044 0.000 1.005 94 L CB 0.374 42.395 42.059 -0.062 0.000 1.506 94 L HN 0.928 nan 8.230 nan 0.000 0.414 95 S N -0.617 115.067 115.700 -0.027 0.000 2.661 95 S HA 0.489 4.959 4.470 0.000 0.000 0.265 95 S C 0.872 175.458 174.600 -0.024 0.000 1.225 95 S CA 0.177 58.364 58.200 -0.022 0.000 0.986 95 S CB 1.147 64.341 63.200 -0.011 0.000 1.008 95 S HN 0.945 nan 8.310 nan 0.000 0.565 96 K N 0.344 120.733 120.400 -0.018 0.000 2.026 96 K HA -0.061 4.259 4.320 0.000 0.000 0.208 96 K C 2.190 178.788 176.600 -0.004 0.000 1.048 96 K CA 1.467 57.744 56.287 -0.017 0.000 0.929 96 K CB -1.257 31.238 32.500 -0.008 0.000 0.713 96 K HN 0.798 nan 8.250 nan 0.000 0.439 97 G N 0.801 109.605 108.800 0.008 0.000 2.440 97 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 97 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 97 G C 1.354 176.269 174.900 0.025 0.000 1.154 97 G CA 0.454 45.568 45.100 0.022 0.000 0.767 97 G HN 0.297 nan 8.290 nan 0.000 0.552 98 Q N -0.231 119.577 119.800 0.013 0.000 2.014 98 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 98 Q C 2.616 178.634 176.000 0.030 0.000 0.993 98 Q CA 1.374 57.186 55.803 0.015 0.000 0.850 98 Q CB -0.887 27.845 28.738 -0.009 0.000 0.916 98 Q HN 0.468 nan 8.270 nan 0.000 0.417 99 L N 1.491 122.711 121.223 -0.005 0.000 2.042 99 L HA -0.197 4.143 4.340 0.000 0.000 0.210 99 L C 2.001 178.889 176.870 0.031 0.000 1.076 99 L CA 1.931 56.766 54.840 -0.009 0.000 0.749 99 L CB -0.476 41.543 42.059 -0.067 0.000 0.893 99 L HN 0.098 nan 8.230 nan 0.000 0.432 100 K N -0.461 119.935 120.400 -0.005 0.000 2.057 100 K HA -0.217 4.103 4.320 0.000 0.000 0.206 100 K C 2.017 178.665 176.600 0.081 0.000 1.050 100 K CA 1.512 57.798 56.287 -0.002 0.000 0.935 100 K CB -0.263 32.276 32.500 0.065 0.000 0.715 100 K HN 0.510 nan 8.250 nan 0.000 0.439 101 E N 0.452 120.705 120.200 0.089 0.000 2.265 101 E HA -0.200 4.150 4.350 0.000 0.000 0.196 101 E C 1.593 178.263 176.600 0.116 0.000 0.996 101 E CA 0.783 57.237 56.400 0.091 0.000 0.832 101 E CB -0.017 29.729 29.700 0.077 0.000 0.756 101 E HN 0.339 nan 8.360 nan 0.000 0.491 102 F N 0.144 120.083 119.950 -0.018 0.000 2.317 102 F HA 0.110 4.637 4.527 0.000 0.000 0.290 102 F C 1.660 177.449 175.800 -0.019 0.000 1.075 102 F CA 0.468 58.456 58.000 -0.021 0.000 1.380 102 F CB -0.017 38.961 39.000 -0.037 0.000 1.093 102 F HN -0.060 nan 8.300 nan 0.000 0.524 103 L N 0.331 121.563 121.223 0.015 0.000 2.083 103 L HA -0.189 4.151 4.340 0.000 0.000 0.209 103 L C 2.007 178.866 176.870 -0.017 0.000 1.083 103 L CA 1.319 56.103 54.840 -0.095 0.000 0.752 103 L CB -0.701 41.229 42.059 -0.215 0.000 0.899 103 L HN 0.168 nan 8.230 nan 0.000 0.433 104 D N 0.180 120.618 120.400 0.064 0.000 2.085 104 D HA -0.107 4.534 4.640 0.000 0.000 0.199 104 D C 2.252 178.537 176.300 -0.024 0.000 0.981 104 D CA 1.445 55.492 54.000 0.079 0.000 0.834 104 D CB -0.118 40.744 40.800 0.103 0.000 0.992 104 D HN 0.238 nan 8.370 nan 0.000 0.457 105 A N 1.208 123.994 122.820 -0.057 0.000 2.042 105 A HA -0.231 4.089 4.320 0.000 0.000 0.222 105 A C 1.902 179.401 177.584 -0.141 0.000 1.167 105 A CA 1.521 53.508 52.037 -0.083 0.000 0.649 105 A CB -0.317 18.639 19.000 -0.073 0.000 0.809 105 A HN 0.202 nan 8.150 nan 0.000 0.457 106 N N -0.870 117.689 118.700 -0.235 0.000 2.429 106 N HA 0.137 4.877 4.740 0.000 0.000 0.220 106 N C 0.183 175.614 175.510 -0.132 0.000 1.024 106 N CA -0.126 52.772 53.050 -0.253 0.000 1.105 106 N CB -0.606 37.587 38.487 -0.490 0.000 1.376 106 N HN 0.269 nan 8.380 nan 0.000 0.565 107 L N 1.343 122.504 121.223 -0.102 0.000 2.586 107 L HA -0.043 4.297 4.340 0.000 0.000 0.307 107 L C 0.602 177.463 176.870 -0.016 0.000 1.274 107 L CA 0.762 55.588 54.840 -0.023 0.000 0.857 107 L CB -0.177 41.916 42.059 0.056 0.000 1.099 107 L HN 0.338 nan 8.230 nan 0.000 0.525 108 A N 0.000 122.814 122.820 -0.009 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 108 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486