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 2z0r_1_I DATA FIRST_RESID 3 DATA SEQUENCE PDLSGTWYVL EGDPGEHLVV EALGERLSGI WTSRELAEAF LAHHPHLGXR DATA SEQUENCE VSALESRALK EAYLRALGXL QVEAVXVDYR PGTHRAQVAR VKDLLEEVRR DATA SEQUENCE A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.306 177.300 0.010 0.000 1.155 3 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 3 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 4 D N 2.096 122.513 120.400 0.028 0.000 2.336 4 D HA 0.166 4.806 4.640 -0.000 0.000 0.249 4 D C 0.121 176.477 176.300 0.092 0.000 1.213 4 D CA -0.038 53.996 54.000 0.056 0.000 0.870 4 D CB 0.823 41.657 40.800 0.056 0.000 1.076 4 D HN 0.316 nan 8.370 nan 0.000 0.483 5 L N 3.138 124.442 121.223 0.135 0.000 3.062 5 L HA 0.104 4.444 4.340 -0.000 0.000 0.255 5 L C 1.618 178.712 176.870 0.372 0.000 1.274 5 L CA -0.144 54.862 54.840 0.277 0.000 1.047 5 L CB 0.126 42.328 42.059 0.240 0.000 1.402 5 L HN 0.349 nan 8.230 nan 0.000 0.550 6 S N -1.956 113.859 115.700 0.191 0.000 2.501 6 S HA 0.122 4.592 4.470 -0.000 0.000 0.220 6 S C 1.154 175.790 174.600 0.060 0.000 0.997 6 S CA 0.205 58.466 58.200 0.101 0.000 0.919 6 S CB 0.175 63.412 63.200 0.060 0.000 0.778 6 S HN 0.317 nan 8.310 nan 0.000 0.523 7 G N 1.032 109.903 108.800 0.118 0.000 2.509 7 G HA2 0.456 4.416 3.960 -0.000 0.000 0.269 7 G HA3 0.456 4.416 3.960 -0.000 0.000 0.269 7 G C -0.468 174.475 174.900 0.071 0.000 1.416 7 G CA -0.530 44.625 45.100 0.092 0.000 1.052 7 G HN 0.274 nan 8.290 nan 0.000 0.542 8 T N 0.568 115.158 114.554 0.061 0.000 2.919 8 T HA 0.184 4.534 4.350 -0.000 0.000 0.302 8 T C -0.877 173.847 174.700 0.040 0.000 1.031 8 T CA 0.414 62.454 62.100 -0.100 0.000 1.127 8 T CB 0.419 69.134 68.868 -0.255 0.000 0.952 8 T HN 0.267 nan 8.240 nan 0.000 0.540 9 W N 2.833 123.927 121.300 -0.344 0.000 2.391 9 W HA 0.435 5.095 4.660 -0.000 0.000 0.311 9 W C -0.828 175.440 176.519 -0.419 0.000 1.087 9 W CA -1.460 55.731 57.345 -0.256 0.000 1.209 9 W CB -0.133 29.186 29.460 -0.236 0.000 1.273 9 W HN 0.592 nan 8.180 nan 0.000 0.482 10 Y N 2.813 123.218 120.300 0.175 0.000 2.328 10 Y HA 0.457 5.007 4.550 -0.000 0.000 0.337 10 Y C 0.540 176.528 175.900 0.148 0.000 0.966 10 Y CA -0.990 57.189 58.100 0.133 0.000 1.136 10 Y CB 1.145 39.694 38.460 0.148 0.000 1.170 10 Y HN 0.194 nan 8.280 nan 0.000 0.470 11 V N 1.060 121.069 119.914 0.159 0.000 3.126 11 V HA 0.663 4.783 4.120 -0.000 0.000 0.314 11 V C -1.111 175.089 176.094 0.177 0.000 1.138 11 V CA -1.286 61.089 62.300 0.125 0.000 1.034 11 V CB 1.948 33.637 31.823 -0.224 0.000 1.075 11 V HN 0.400 nan 8.190 nan 0.000 0.442 12 L N 2.020 123.379 121.223 0.228 0.000 2.312 12 L HA 0.700 5.040 4.340 -0.000 0.000 0.281 12 L C 0.056 177.079 176.870 0.255 0.000 1.070 12 L CA 0.278 55.240 54.840 0.204 0.000 0.805 12 L CB 0.717 42.905 42.059 0.215 0.000 1.174 12 L HN 0.989 nan 8.230 nan 0.000 0.434 13 E N 0.210 120.522 120.200 0.187 0.000 2.331 13 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 13 E C -0.389 176.262 176.600 0.085 0.000 0.895 13 E CA -0.404 56.100 56.400 0.174 0.000 0.753 13 E CB 2.048 31.849 29.700 0.168 0.000 1.216 13 E HN 0.664 nan 8.360 nan 0.000 0.434 14 G N 2.244 111.069 108.800 0.042 0.000 3.411 14 G HA2 0.107 4.067 3.960 -0.000 0.000 0.186 14 G HA3 0.107 4.067 3.960 -0.000 0.000 0.186 14 G C -0.060 174.844 174.900 0.006 0.000 1.766 14 G CA -0.108 45.003 45.100 0.018 0.000 0.971 14 G HN 0.531 nan 8.290 nan 0.000 0.590 15 D N 1.363 121.757 120.400 -0.009 0.000 2.363 15 D HA 0.286 4.926 4.640 -0.000 0.000 0.240 15 D C -2.118 174.168 176.300 -0.024 0.000 1.236 15 D CA -0.803 53.190 54.000 -0.011 0.000 0.927 15 D CB 0.310 41.101 40.800 -0.015 0.000 1.150 15 D HN -0.113 nan 8.370 nan 0.000 0.458 16 P HA 0.087 nan 4.420 nan 0.000 0.262 16 P C 0.654 177.917 177.300 -0.063 0.000 1.182 16 P CA 0.884 63.975 63.100 -0.016 0.000 0.761 16 P CB 0.469 32.169 31.700 0.001 0.000 0.795 17 G N 1.949 110.686 108.800 -0.106 0.000 2.205 17 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 17 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 17 G C -0.069 174.538 174.900 -0.490 0.000 0.980 17 G CA -0.196 44.766 45.100 -0.229 0.000 0.632 17 G HN 0.580 nan 8.290 nan 0.000 0.533 18 E N 1.278 121.253 120.200 -0.374 0.000 2.200 18 E HA 0.532 4.882 4.350 -0.000 0.000 0.283 18 E C -0.125 176.272 176.600 -0.337 0.000 1.015 18 E CA -0.555 55.669 56.400 -0.294 0.000 0.819 18 E CB 0.819 30.454 29.700 -0.108 0.000 1.081 18 E HN 0.497 nan 8.360 nan 0.000 0.397 19 H N 1.093 120.202 119.070 0.064 0.000 2.797 19 H HA 0.368 4.924 4.556 -0.000 0.000 0.362 19 H C -0.793 174.578 175.328 0.070 0.000 1.183 19 H CA -0.990 55.111 56.048 0.088 0.000 1.197 19 H CB 1.373 31.193 29.762 0.096 0.000 1.835 19 H HN 0.280 nan 8.280 nan 0.000 0.567 20 L N 1.456 122.824 121.223 0.241 0.000 2.282 20 L HA 0.421 4.760 4.340 -0.000 0.000 0.288 20 L C -1.026 175.907 176.870 0.105 0.000 1.033 20 L CA -0.404 54.524 54.840 0.147 0.000 0.807 20 L CB 0.840 42.992 42.059 0.155 0.000 1.209 20 L HN 0.284 nan 8.230 nan 0.000 0.423 21 V N 5.578 125.533 119.914 0.068 0.000 2.656 21 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 21 V C -0.696 175.404 176.094 0.010 0.000 1.051 21 V CA -0.677 61.639 62.300 0.027 0.000 0.893 21 V CB 2.116 33.956 31.823 0.027 0.000 0.999 21 V HN 0.537 nan 8.190 nan 0.000 0.426 22 V N 3.478 123.377 119.914 -0.025 0.000 2.588 22 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 22 V C -0.358 175.713 176.094 -0.039 0.000 1.042 22 V CA -0.754 61.526 62.300 -0.032 0.000 0.877 22 V CB 2.077 33.858 31.823 -0.070 0.000 0.996 22 V HN 0.926 nan 8.190 nan 0.000 0.425 23 E N 3.621 123.808 120.200 -0.022 0.000 2.055 23 E HA 0.717 5.067 4.350 -0.000 0.000 0.274 23 E C -0.229 176.358 176.600 -0.022 0.000 0.949 23 E CA -0.172 56.215 56.400 -0.022 0.000 0.775 23 E CB 1.803 31.497 29.700 -0.010 0.000 1.097 23 E HN 0.835 nan 8.360 nan 0.000 0.404 24 A N 2.308 125.108 122.820 -0.032 0.000 2.581 24 A HA 0.493 4.813 4.320 -0.000 0.000 0.290 24 A C -0.091 177.476 177.584 -0.028 0.000 1.119 24 A CA -0.808 51.213 52.037 -0.027 0.000 0.670 24 A CB 0.633 19.612 19.000 -0.035 0.000 1.280 24 A HN 0.628 nan 8.150 nan 0.000 0.425 25 L N -0.419 120.794 121.223 -0.017 0.000 3.976 25 L HA -0.280 4.060 4.340 -0.000 0.000 0.418 25 L C 1.246 178.105 176.870 -0.018 0.000 1.177 25 L CA 0.869 55.700 54.840 -0.016 0.000 0.968 25 L CB -1.916 40.129 42.059 -0.023 0.000 1.933 25 L HN 2.466 nan 8.230 nan 0.000 0.976 26 G N -0.440 108.351 108.800 -0.015 0.000 2.221 26 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 26 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 26 G C 0.042 174.930 174.900 -0.020 0.000 1.041 26 G CA 0.941 46.033 45.100 -0.015 0.000 0.807 26 G HN 0.633 nan 8.290 nan 0.000 0.502 27 E N -1.699 118.486 120.200 -0.026 0.000 2.439 27 E HA 0.384 4.734 4.350 -0.000 0.000 0.279 27 E C -0.477 176.102 176.600 -0.036 0.000 1.077 27 E CA -1.179 55.203 56.400 -0.031 0.000 0.849 27 E CB 1.016 30.694 29.700 -0.038 0.000 1.408 27 E HN 0.122 nan 8.360 nan 0.000 0.457 28 R N 1.569 122.046 120.500 -0.038 0.000 2.198 28 R HA 0.422 4.762 4.340 -0.000 0.000 0.339 28 R C -0.626 175.639 176.300 -0.058 0.000 1.020 28 R CA -0.226 55.850 56.100 -0.040 0.000 0.864 28 R CB 0.035 30.316 30.300 -0.033 0.000 1.105 28 R HN 0.327 nan 8.270 nan 0.000 0.463 29 L N 0.792 121.974 121.223 -0.068 0.000 2.334 29 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 29 L C 0.542 177.352 176.870 -0.099 0.000 1.020 29 L CA -0.558 54.224 54.840 -0.097 0.000 0.812 29 L CB 1.903 43.888 42.059 -0.122 0.000 1.264 29 L HN 0.485 nan 8.230 nan 0.000 0.439 30 S N -0.235 115.393 115.700 -0.120 0.000 2.811 30 S HA 0.897 5.367 4.470 -0.000 0.000 0.311 30 S C -0.666 173.821 174.600 -0.188 0.000 1.152 30 S CA -0.317 57.825 58.200 -0.098 0.000 0.864 30 S CB 2.046 65.214 63.200 -0.053 0.000 1.226 30 S HN 0.769 nan 8.310 nan 0.000 0.541 31 G N 0.524 109.209 108.800 -0.192 0.000 2.563 31 G HA2 0.738 4.698 3.960 -0.000 0.000 0.302 31 G HA3 0.738 4.698 3.960 -0.000 0.000 0.302 31 G C -1.732 172.880 174.900 -0.480 0.000 1.301 31 G CA -0.475 44.326 45.100 -0.498 0.000 0.965 31 G HN 0.653 nan 8.290 nan 0.000 0.480 32 I N 0.732 120.858 120.570 -0.739 0.000 2.582 32 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 32 I C -0.913 174.854 176.117 -0.583 0.000 1.066 32 I CA -0.779 60.220 61.300 -0.501 0.000 1.053 32 I CB 2.520 40.162 38.000 -0.596 0.000 1.241 32 I HN 0.344 nan 8.210 nan 0.000 0.421 33 W N 3.304 124.566 121.300 -0.063 0.000 2.761 33 W HA 0.237 4.897 4.660 -0.000 0.000 0.340 33 W C 0.962 177.551 176.519 0.115 0.000 1.072 33 W CA -0.581 56.767 57.345 0.004 0.000 1.215 33 W CB 2.208 31.674 29.460 0.011 0.000 1.420 33 W HN 0.547 nan 8.180 nan 0.000 0.519 34 T N -1.729 112.989 114.554 0.273 0.000 3.129 34 T HA 0.056 4.406 4.350 -0.000 0.000 0.251 34 T C 0.495 175.348 174.700 0.256 0.000 1.117 34 T CA 0.322 62.585 62.100 0.271 0.000 1.034 34 T CB -0.043 68.916 68.868 0.150 0.000 0.968 34 T HN 0.284 nan 8.240 nan 0.000 0.526 35 S N -0.641 115.082 115.700 0.039 0.000 2.579 35 S HA 0.515 4.985 4.470 -0.000 0.000 0.272 35 S C 0.474 174.521 174.600 -0.923 0.000 1.141 35 S CA -1.126 56.801 58.200 -0.456 0.000 0.843 35 S CB 2.257 65.341 63.200 -0.193 0.000 1.122 35 S HN 0.151 nan 8.310 nan 0.000 0.468 36 R N 0.610 120.287 120.500 -1.372 0.000 2.081 36 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 36 R C 1.311 177.389 176.300 -0.370 0.000 1.131 36 R CA 2.063 57.682 56.100 -0.802 0.000 0.960 36 R CB -0.450 29.586 30.300 -0.439 0.000 0.856 36 R HN 0.797 nan 8.270 nan 0.000 0.436 37 E N 0.650 120.671 120.200 -0.298 0.000 2.085 37 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 37 E C 1.906 178.401 176.600 -0.176 0.000 0.994 37 E CA 1.342 57.630 56.400 -0.187 0.000 0.801 37 E CB -0.160 29.461 29.700 -0.132 0.000 0.743 37 E HN 0.356 nan 8.360 nan 0.000 0.453 38 L N -0.188 120.941 121.223 -0.156 0.000 2.109 38 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 38 L C 2.302 178.933 176.870 -0.397 0.000 1.086 38 L CA 0.984 55.756 54.840 -0.113 0.000 0.760 38 L CB -0.374 41.748 42.059 0.104 0.000 0.910 38 L HN 0.163 nan 8.230 nan 0.000 0.437 39 A N -0.314 122.186 122.820 -0.532 0.000 1.929 39 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 39 A C 2.144 179.415 177.584 -0.521 0.000 1.176 39 A CA 1.217 52.692 52.037 -0.937 0.000 0.628 39 A CB -0.298 18.429 19.000 -0.456 0.000 0.816 39 A HN 0.405 nan 8.150 nan 0.000 0.444 40 E N -0.153 119.862 120.200 -0.309 0.000 2.150 40 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 40 E C 2.278 178.736 176.600 -0.237 0.000 0.985 40 E CA 0.757 57.029 56.400 -0.213 0.000 0.814 40 E CB -0.239 29.364 29.700 -0.161 0.000 0.752 40 E HN 0.620 nan 8.360 nan 0.000 0.466 41 A N 1.217 123.881 122.820 -0.260 0.000 1.902 41 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 41 A C 1.963 179.314 177.584 -0.388 0.000 1.181 41 A CA 1.082 52.918 52.037 -0.334 0.000 0.623 41 A CB -0.732 18.148 19.000 -0.199 0.000 0.818 41 A HN 0.330 nan 8.150 nan 0.000 0.443 42 F N 0.591 120.337 119.950 -0.340 0.000 2.095 42 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 42 F C 1.925 177.725 175.800 -0.001 0.000 1.104 42 F CA 1.789 59.722 58.000 -0.113 0.000 1.232 42 F CB -0.271 38.532 39.000 -0.329 0.000 0.987 42 F HN 0.139 nan 8.300 nan 0.000 0.475 43 L N -0.159 120.993 121.223 -0.119 0.000 2.083 43 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 43 L C 2.784 179.548 176.870 -0.177 0.000 1.083 43 L CA 1.119 55.879 54.840 -0.134 0.000 0.752 43 L CB -1.156 40.861 42.059 -0.071 0.000 0.899 43 L HN 0.277 nan 8.230 nan 0.000 0.433 44 A N -0.832 121.845 122.820 -0.239 0.000 1.972 44 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 44 A C 1.894 179.362 177.584 -0.193 0.000 1.169 44 A CA 1.458 53.357 52.037 -0.230 0.000 0.635 44 A CB -0.660 18.164 19.000 -0.294 0.000 0.810 44 A HN 0.447 nan 8.150 nan 0.000 0.446 45 H N -1.296 117.638 119.070 -0.227 0.000 2.551 45 H HA 0.099 4.655 4.556 -0.000 0.000 0.266 45 H C -0.241 174.635 175.328 -0.753 0.000 0.977 45 H CA 0.712 56.514 56.048 -0.410 0.000 1.163 45 H CB -0.138 29.384 29.762 -0.400 0.000 1.381 45 H HN 0.726 nan 8.280 nan 0.000 0.581 46 H N -1.154 117.811 119.070 -0.175 0.000 2.439 46 H HA 0.201 4.757 4.556 -0.000 0.000 0.230 46 H C -1.826 173.456 175.328 -0.078 0.000 1.420 46 H CA -1.493 54.487 56.048 -0.113 0.000 1.305 46 H CB 0.882 30.433 29.762 -0.352 0.000 1.667 46 H HN 0.074 nan 8.280 nan 0.000 0.515 47 P HA -0.243 nan 4.420 nan 0.000 0.220 47 P C 1.536 178.862 177.300 0.043 0.000 1.144 47 P CA 1.261 64.370 63.100 0.015 0.000 0.800 47 P CB 0.107 31.816 31.700 0.015 0.000 0.772 48 H N -0.994 118.082 119.070 0.010 0.000 2.529 48 H HA 0.080 4.636 4.556 -0.000 0.000 0.277 48 H C 1.630 176.979 175.328 0.035 0.000 0.999 48 H CA 0.523 56.584 56.048 0.022 0.000 1.256 48 H CB -1.088 28.691 29.762 0.028 0.000 1.402 48 H HN 0.156 nan 8.280 nan 0.000 0.566 49 L N 0.807 121.669 121.223 -0.600 0.000 2.131 49 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 49 L C 1.516 178.301 176.870 -0.141 0.000 1.092 49 L CA 0.932 55.530 54.840 -0.404 0.000 0.759 49 L CB -0.829 41.070 42.059 -0.266 0.000 0.903 49 L HN 0.598 nan 8.230 nan 0.000 0.435 53 V N 1.253 121.191 119.914 0.042 0.000 2.439 53 V HA 0.746 4.866 4.120 -0.000 0.000 0.282 53 V C -0.481 175.675 176.094 0.104 0.000 1.039 53 V CA 0.229 62.573 62.300 0.072 0.000 0.913 53 V CB 1.462 33.310 31.823 0.041 0.000 0.983 53 V HN 0.914 nan 8.190 nan 0.000 0.460 54 S N 5.707 121.480 115.700 0.121 0.000 2.513 54 S HA 0.897 5.367 4.470 -0.000 0.000 0.299 54 S C -0.283 174.356 174.600 0.065 0.000 1.087 54 S CA -0.290 57.967 58.200 0.095 0.000 1.012 54 S CB 1.741 64.989 63.200 0.080 0.000 1.044 54 S HN 1.725 nan 8.310 nan 0.000 0.485 55 A N 2.675 125.499 122.820 0.007 0.000 2.309 55 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 55 A C -0.303 177.161 177.584 -0.200 0.000 1.165 55 A CA -0.860 51.044 52.037 -0.221 0.000 0.821 55 A CB 0.062 18.946 19.000 -0.193 0.000 1.102 55 A HN 0.914 nan 8.150 nan 0.000 0.500 56 L N 3.062 124.119 121.223 -0.278 0.000 2.426 56 L HA 0.298 4.638 4.340 -0.000 0.000 0.255 56 L C 0.707 177.413 176.870 -0.273 0.000 1.080 56 L CA -0.013 54.707 54.840 -0.201 0.000 0.960 56 L CB 0.591 42.568 42.059 -0.138 0.000 1.326 56 L HN 0.924 nan 8.230 nan 0.000 0.441 57 E N 0.459 120.527 120.200 -0.220 0.000 2.230 57 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 57 E C 0.765 177.250 176.600 -0.192 0.000 0.987 57 E CA 0.461 56.742 56.400 -0.198 0.000 0.841 57 E CB 0.435 30.059 29.700 -0.126 0.000 0.783 57 E HN 0.663 nan 8.360 nan 0.000 0.481 58 S N -0.032 115.563 115.700 -0.176 0.000 2.722 58 S HA 0.347 4.817 4.470 -0.000 0.000 0.292 58 S C 0.685 175.162 174.600 -0.204 0.000 1.135 58 S CA -0.895 57.210 58.200 -0.159 0.000 1.003 58 S CB 2.419 65.557 63.200 -0.104 0.000 1.067 58 S HN -0.030 nan 8.310 nan 0.000 0.546 59 R N 1.118 121.515 120.500 -0.171 0.000 2.081 59 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 59 R C 2.175 178.395 176.300 -0.133 0.000 1.131 59 R CA 2.208 58.203 56.100 -0.174 0.000 0.960 59 R CB -1.509 28.719 30.300 -0.119 0.000 0.856 59 R HN 0.816 nan 8.270 nan 0.000 0.436 60 A N 0.820 123.585 122.820 -0.092 0.000 1.883 60 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 60 A C 2.351 179.908 177.584 -0.046 0.000 1.186 60 A CA 1.787 53.790 52.037 -0.056 0.000 0.624 60 A CB -0.743 18.233 19.000 -0.041 0.000 0.822 60 A HN 0.383 nan 8.150 nan 0.000 0.444 61 L N -0.960 120.224 121.223 -0.065 0.000 2.093 61 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 61 L C 2.572 179.433 176.870 -0.016 0.000 1.085 61 L CA 1.641 56.460 54.840 -0.035 0.000 0.755 61 L CB -0.405 41.617 42.059 -0.062 0.000 0.904 61 L HN 0.370 nan 8.230 nan 0.000 0.435 62 K N -0.392 119.923 120.400 -0.141 0.000 2.097 62 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 62 K C 2.028 178.649 176.600 0.035 0.000 1.050 62 K CA 0.905 57.089 56.287 -0.171 0.000 0.938 62 K CB -0.027 32.042 32.500 -0.718 0.000 0.718 62 K HN 0.254 nan 8.250 nan 0.000 0.442 63 E N 0.769 120.959 120.200 -0.017 0.000 2.072 63 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 63 E C 2.127 178.760 176.600 0.056 0.000 0.985 63 E CA 1.132 57.544 56.400 0.020 0.000 0.801 63 E CB -0.132 29.561 29.700 -0.010 0.000 0.750 63 E HN 0.299 nan 8.360 nan 0.000 0.452 64 A N 0.934 123.793 122.820 0.066 0.000 1.877 64 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 64 A C 2.157 179.816 177.584 0.125 0.000 1.186 64 A CA 1.596 53.683 52.037 0.083 0.000 0.620 64 A CB -0.984 18.068 19.000 0.085 0.000 0.822 64 A HN 0.356 nan 8.150 nan 0.000 0.443 65 Y N 0.661 120.998 120.300 0.062 0.000 2.128 65 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 65 Y C 1.954 177.886 175.900 0.053 0.000 1.154 65 Y CA 1.889 60.029 58.100 0.066 0.000 1.149 65 Y CB -0.331 38.191 38.460 0.102 0.000 0.976 65 Y HN 0.210 nan 8.280 nan 0.000 0.505 66 L N -0.296 120.943 121.223 0.027 0.000 2.131 66 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 66 L C 2.712 179.519 176.870 -0.105 0.000 1.092 66 L CA 1.329 56.128 54.840 -0.069 0.000 0.759 66 L CB -0.534 41.588 42.059 0.105 0.000 0.903 66 L HN 0.198 nan 8.230 nan 0.000 0.435 67 R N -0.099 120.374 120.500 -0.045 0.000 2.075 67 R HA -0.112 4.227 4.340 -0.000 0.000 0.232 67 R C 2.409 178.677 176.300 -0.054 0.000 1.126 67 R CA 1.299 57.379 56.100 -0.033 0.000 0.963 67 R CB -0.280 30.020 30.300 0.001 0.000 0.858 67 R HN 0.329 nan 8.270 nan 0.000 0.435 68 A N 0.839 123.621 122.820 -0.063 0.000 1.940 68 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 68 A C 1.939 179.463 177.584 -0.099 0.000 1.176 68 A CA 1.149 53.172 52.037 -0.023 0.000 0.631 68 A CB -0.335 18.734 19.000 0.115 0.000 0.814 68 A HN 0.135 nan 8.150 nan 0.000 0.446 69 L N -0.346 120.712 121.223 -0.275 0.000 2.201 69 L HA 0.050 4.390 4.340 -0.000 0.000 0.212 69 L C 1.858 178.649 176.870 -0.132 0.000 1.105 69 L CA 0.937 55.617 54.840 -0.267 0.000 0.775 69 L CB -1.334 40.488 42.059 -0.395 0.000 0.913 69 L HN 0.369 nan 8.230 nan 0.000 0.440 73 Q N 0.385 120.169 119.800 -0.028 0.000 2.461 73 Q HA -0.183 4.156 4.340 -0.000 0.000 0.273 73 Q C -0.075 175.901 176.000 -0.040 0.000 1.163 73 Q CA 0.574 56.358 55.803 -0.030 0.000 0.929 73 Q CB -1.274 27.452 28.738 -0.020 0.000 1.334 73 Q HN 0.285 nan 8.270 nan 0.000 0.499 74 V N 0.839 120.719 119.914 -0.058 0.000 2.461 74 V HA 0.040 4.160 4.120 -0.000 0.000 0.275 74 V C 1.264 177.313 176.094 -0.074 0.000 1.047 74 V CA 0.684 62.942 62.300 -0.070 0.000 0.955 74 V CB 1.520 33.285 31.823 -0.096 0.000 0.988 74 V HN 0.309 nan 8.190 nan 0.000 0.471 75 E N 3.374 123.536 120.200 -0.064 0.000 2.431 75 E HA 0.385 4.734 4.350 -0.000 0.000 0.200 75 E C 0.467 177.027 176.600 -0.066 0.000 0.995 75 E CA 0.429 56.794 56.400 -0.058 0.000 0.915 75 E CB 0.771 30.445 29.700 -0.044 0.000 0.930 75 E HN 0.823 nan 8.360 nan 0.000 0.496 76 A N 0.284 123.056 122.820 -0.079 0.000 2.515 76 A HA 0.681 5.001 4.320 -0.000 0.000 0.296 76 A C -1.178 176.334 177.584 -0.120 0.000 1.094 76 A CA -0.584 51.398 52.037 -0.092 0.000 0.718 76 A CB 2.181 21.133 19.000 -0.080 0.000 1.307 76 A HN 0.048 nan 8.150 nan 0.000 0.408 80 D N 2.042 122.057 120.400 -0.642 0.000 2.697 80 D HA -0.228 4.412 4.640 -0.000 0.000 0.235 80 D C -0.216 175.975 176.300 -0.181 0.000 1.167 80 D CA 1.048 54.814 54.000 -0.390 0.000 0.656 80 D CB -0.531 40.234 40.800 -0.059 0.000 1.025 80 D HN 0.783 nan 8.370 nan 0.000 0.419 81 Y N 1.511 121.564 120.300 -0.411 0.000 2.610 81 Y HA 0.196 4.746 4.550 -0.000 0.000 0.332 81 Y C 1.039 177.091 175.900 0.253 0.000 1.201 81 Y CA 0.311 58.360 58.100 -0.085 0.000 1.465 81 Y CB 0.551 38.902 38.460 -0.183 0.000 1.283 81 Y HN 0.319 nan 8.280 nan 0.000 0.563 82 R N 4.026 124.032 120.500 -0.823 0.000 2.825 82 R HA 0.255 4.594 4.340 -0.000 0.000 0.274 82 R C -2.990 173.029 176.300 -0.468 0.000 1.026 82 R CA -1.430 54.392 56.100 -0.462 0.000 0.867 82 R CB 0.323 30.607 30.300 -0.027 0.000 1.268 82 R HN 0.327 nan 8.270 nan 0.000 0.491 83 P HA -0.099 nan 4.420 nan 0.000 0.215 83 P C 1.401 178.609 177.300 -0.153 0.000 1.153 83 P CA 2.100 65.117 63.100 -0.138 0.000 0.853 83 P CB -0.081 31.591 31.700 -0.047 0.000 0.788 84 G N -0.728 107.983 108.800 -0.147 0.000 2.476 84 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 84 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 84 G C 0.691 175.323 174.900 -0.447 0.000 1.164 84 G CA 1.047 46.027 45.100 -0.200 0.000 0.768 84 G HN 0.244 nan 8.290 nan 0.000 0.560 85 T N 0.714 115.051 114.554 -0.363 0.000 2.854 85 T HA 0.083 4.432 4.350 -0.000 0.000 0.336 85 T C 0.718 175.110 174.700 -0.513 0.000 1.095 85 T CA 0.353 62.211 62.100 -0.404 0.000 1.118 85 T CB 0.248 68.991 68.868 -0.208 0.000 1.025 85 T HN 0.357 nan 8.240 nan 0.000 0.549 86 H N 1.868 120.928 119.070 -0.017 0.000 2.581 86 H HA 0.331 4.887 4.556 -0.000 0.000 0.275 86 H C 0.290 175.616 175.328 -0.005 0.000 1.126 86 H CA -0.212 55.831 56.048 -0.009 0.000 1.097 86 H CB 0.488 30.247 29.762 -0.005 0.000 1.626 86 H HN 0.171 nan 8.280 nan 0.000 0.565 87 R N 0.570 121.095 120.500 0.040 0.000 2.808 87 R HA 0.310 4.650 4.340 -0.000 0.000 0.254 87 R C -0.950 175.351 176.300 0.002 0.000 1.145 87 R CA -0.465 55.654 56.100 0.031 0.000 1.066 87 R CB 1.318 31.640 30.300 0.036 0.000 1.268 87 R HN 0.207 nan 8.270 nan 0.000 0.447 88 A N 3.161 125.990 122.820 0.015 0.000 2.450 88 A HA 0.265 4.585 4.320 -0.000 0.000 0.255 88 A C -0.024 177.550 177.584 -0.016 0.000 1.096 88 A CA 0.014 52.060 52.037 0.016 0.000 0.778 88 A CB 0.345 19.376 19.000 0.053 0.000 1.031 88 A HN 0.542 nan 8.150 nan 0.000 0.494 89 Q N 1.684 121.457 119.800 -0.045 0.000 2.390 89 Q HA 0.441 4.781 4.340 -0.000 0.000 0.249 89 Q C -1.026 174.917 176.000 -0.095 0.000 0.996 89 Q CA -0.327 55.435 55.803 -0.068 0.000 0.899 89 Q CB 1.522 30.209 28.738 -0.086 0.000 1.216 89 Q HN 0.527 nan 8.270 nan 0.000 0.465 90 V N 1.645 121.511 119.914 -0.080 0.000 2.513 90 V HA 0.745 4.864 4.120 -0.000 0.000 0.299 90 V C -0.363 175.673 176.094 -0.097 0.000 1.035 90 V CA -0.714 61.529 62.300 -0.096 0.000 0.889 90 V CB 1.657 33.437 31.823 -0.072 0.000 0.988 90 V HN 0.776 nan 8.190 nan 0.000 0.440 91 A N 5.327 128.073 122.820 -0.123 0.000 2.356 91 A HA 0.739 5.059 4.320 -0.000 0.000 0.310 91 A C -0.199 177.325 177.584 -0.099 0.000 1.075 91 A CA -0.870 51.101 52.037 -0.111 0.000 0.746 91 A CB 1.075 19.984 19.000 -0.151 0.000 1.221 91 A HN 0.760 nan 8.150 nan 0.000 0.443 92 R N 2.497 122.957 120.500 -0.067 0.000 2.389 92 R HA 0.179 4.518 4.340 -0.000 0.000 0.295 92 R C 0.747 177.018 176.300 -0.049 0.000 1.075 92 R CA -0.418 55.649 56.100 -0.054 0.000 1.005 92 R CB 0.858 31.136 30.300 -0.036 0.000 0.987 92 R HN 0.491 nan 8.270 nan 0.000 0.452 93 V N 3.355 123.238 119.914 -0.053 0.000 2.469 93 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 93 V C 2.552 178.641 176.094 -0.008 0.000 1.064 93 V CA 2.051 64.327 62.300 -0.040 0.000 1.066 93 V CB -0.558 31.230 31.823 -0.058 0.000 0.667 93 V HN 0.770 nan 8.190 nan 0.000 0.461 94 K N -0.193 120.200 120.400 -0.011 0.000 2.097 94 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 94 K C 1.753 178.360 176.600 0.013 0.000 1.050 94 K CA 1.721 58.008 56.287 0.001 0.000 0.938 94 K CB -0.155 32.341 32.500 -0.006 0.000 0.718 94 K HN 0.442 nan 8.250 nan 0.000 0.442 95 D N 0.770 121.175 120.400 0.008 0.000 2.224 95 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 95 D C 1.946 178.275 176.300 0.047 0.000 0.965 95 D CA 0.803 54.814 54.000 0.018 0.000 0.852 95 D CB 0.122 40.923 40.800 0.003 0.000 0.947 95 D HN 0.271 nan 8.370 nan 0.000 0.494 96 L N 0.286 121.543 121.223 0.057 0.000 2.131 96 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 96 L C 2.467 179.449 176.870 0.186 0.000 1.087 96 L CA 0.327 55.255 54.840 0.146 0.000 0.767 96 L CB -0.209 41.918 42.059 0.113 0.000 0.917 96 L HN -0.018 nan 8.230 nan 0.000 0.441 97 L N -0.387 120.903 121.223 0.112 0.000 2.261 97 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 97 L C 2.496 179.405 176.870 0.065 0.000 1.114 97 L CA 0.856 55.748 54.840 0.087 0.000 0.777 97 L CB -0.189 41.898 42.059 0.046 0.000 0.910 97 L HN 0.306 nan 8.230 nan 0.000 0.440 98 E N -0.752 119.485 120.200 0.062 0.000 2.127 98 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 98 E C 1.881 178.513 176.600 0.054 0.000 0.964 98 E CA 0.436 56.863 56.400 0.044 0.000 0.832 98 E CB 0.150 29.870 29.700 0.032 0.000 0.790 98 E HN 0.310 nan 8.360 nan 0.000 0.465 99 E N 1.240 121.492 120.200 0.086 0.000 2.097 99 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 99 E C 1.929 178.576 176.600 0.078 0.000 1.000 99 E CA 0.959 57.421 56.400 0.104 0.000 0.804 99 E CB -0.323 29.484 29.700 0.179 0.000 0.740 99 E HN 0.026 nan 8.360 nan 0.000 0.454 100 V N 0.732 120.696 119.914 0.082 0.000 3.141 100 V HA -0.077 4.043 4.120 -0.000 0.000 0.265 100 V C 1.690 177.762 176.094 -0.036 0.000 1.126 100 V CA 1.272 63.555 62.300 -0.028 0.000 1.141 100 V CB -0.451 31.344 31.823 -0.048 0.000 0.743 100 V HN 0.246 nan 8.190 nan 0.000 0.492 101 R N -0.267 120.231 120.500 -0.003 0.000 2.299 101 R HA 0.108 4.448 4.340 -0.000 0.000 0.197 101 R C 1.869 178.160 176.300 -0.015 0.000 0.971 101 R CA 0.355 56.449 56.100 -0.010 0.000 1.030 101 R CB -0.089 30.212 30.300 0.002 0.000 0.932 101 R HN 0.508 nan 8.270 nan 0.000 0.477 102 R N -0.152 120.339 120.500 -0.014 0.000 2.290 102 R HA 0.224 4.563 4.340 -0.000 0.000 0.197 102 R C 0.784 177.064 176.300 -0.034 0.000 0.913 102 R CA 0.064 56.155 56.100 -0.015 0.000 1.040 102 R CB 0.560 30.860 30.300 0.000 0.000 0.992 102 R HN -0.007 nan 8.270 nan 0.000 0.500 103 A N 0.000 122.784 122.820 -0.060 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 103 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486