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 1cdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELPDFFQGKH FFLYGEFPGD ERRKLIRYVT AFNGELEDYM SDRVQFVITA DATA SEQUENCE QEWDPSFEEA LMDNPSLAFV RPRWIYSCNE KQKLLPHQLY GVVPQA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.578 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 2 L N 2.958 124.145 121.223 -0.060 0.000 2.260 2 L HA 0.433 4.773 4.340 -0.001 0.000 0.289 2 L C -1.858 174.971 176.870 -0.069 0.000 1.057 2 L CA -1.813 52.980 54.840 -0.078 0.000 0.811 2 L CB 1.024 42.999 42.059 -0.140 0.000 1.184 2 L HN 0.292 nan 8.230 nan 0.000 0.429 3 P HA 0.070 nan 4.420 nan 0.000 0.271 3 P C -1.063 176.070 177.300 -0.278 0.000 1.216 3 P CA -0.329 62.679 63.100 -0.153 0.000 0.771 3 P CB 0.881 32.442 31.700 -0.232 0.000 0.864 4 D N 1.197 121.480 120.400 -0.194 0.000 3.068 4 D HA 0.119 4.759 4.640 -0.001 0.000 0.327 4 D C 0.709 177.010 176.300 0.002 0.000 1.361 4 D CA -0.602 53.316 54.000 -0.138 0.000 0.877 4 D CB -1.015 39.765 40.800 -0.034 0.000 1.088 4 D HN 0.194 nan 8.370 nan 0.000 0.489 5 F N -1.715 118.282 119.950 0.078 0.000 2.451 5 F HA 0.124 4.650 4.527 -0.000 0.000 0.299 5 F C 0.986 177.029 175.800 0.406 0.000 1.101 5 F CA -0.111 57.992 58.000 0.171 0.000 1.436 5 F CB -0.730 38.332 39.000 0.104 0.000 1.074 5 F HN -0.071 nan 8.300 nan 0.000 0.553 6 F N 1.277 121.381 119.950 0.256 0.000 2.731 6 F HA 0.109 4.635 4.527 -0.001 0.000 0.304 6 F C 1.866 177.791 175.800 0.208 0.000 1.133 6 F CA -0.881 57.272 58.000 0.255 0.000 1.380 6 F CB -1.216 37.910 39.000 0.210 0.000 1.079 6 F HN -0.001 nan 8.300 nan 0.000 0.550 7 Q N 0.929 120.926 119.800 0.328 0.000 2.473 7 Q HA -0.279 4.061 4.340 -0.001 0.000 0.238 7 Q C 1.898 178.022 176.000 0.206 0.000 1.088 7 Q CA 2.291 58.222 55.803 0.214 0.000 0.989 7 Q CB -1.389 27.459 28.738 0.183 0.000 0.972 7 Q HN 0.457 nan 8.270 nan 0.000 0.543 8 G N 0.181 109.115 108.800 0.224 0.000 4.144 8 G HA2 0.331 4.290 3.960 -0.001 0.000 0.297 8 G HA3 0.331 4.290 3.960 -0.001 0.000 0.297 8 G C -0.626 174.491 174.900 0.361 0.000 1.090 8 G CA -0.360 44.892 45.100 0.252 0.000 0.870 8 G HN 0.047 nan 8.290 nan 0.000 0.532 9 K N 1.373 122.000 120.400 0.378 0.000 2.211 9 K HA 0.434 4.754 4.320 -0.001 0.000 0.275 9 K C -0.904 176.021 176.600 0.540 0.000 1.024 9 K CA -0.800 55.724 56.287 0.395 0.000 0.887 9 K CB 1.215 33.815 32.500 0.168 0.000 1.084 9 K HN 0.180 nan 8.250 nan 0.000 0.463 10 H N 1.909 121.059 119.070 0.134 0.000 2.502 10 H HA 0.352 4.907 4.556 -0.001 0.000 0.327 10 H C -0.608 174.812 175.328 0.153 0.000 1.099 10 H CA -0.398 55.786 56.048 0.227 0.000 1.323 10 H CB 0.331 30.157 29.762 0.106 0.000 1.450 10 H HN 0.335 nan 8.280 nan 0.000 0.502 11 F N 1.416 121.512 119.950 0.243 0.000 2.575 11 F HA 0.503 5.029 4.527 -0.001 0.000 0.330 11 F C -0.610 175.378 175.800 0.314 0.000 1.056 11 F CA -1.174 56.979 58.000 0.255 0.000 0.964 11 F CB 1.332 40.430 39.000 0.164 0.000 1.258 11 F HN 0.377 nan 8.300 nan 0.000 0.484 12 F N 2.446 122.598 119.950 0.337 0.000 2.588 12 F HA 0.539 5.065 4.527 -0.001 0.000 0.318 12 F C -1.776 174.205 175.800 0.302 0.000 1.155 12 F CA -0.961 57.188 58.000 0.248 0.000 0.967 12 F CB 1.177 40.288 39.000 0.186 0.000 1.236 12 F HN 0.202 nan 8.300 nan 0.000 0.455 13 L N 7.468 128.517 121.223 -0.291 0.000 2.261 13 L HA 0.182 4.522 4.340 -0.001 0.000 0.289 13 L C 0.048 176.885 176.870 -0.055 0.000 1.059 13 L CA -0.360 54.461 54.840 -0.031 0.000 0.816 13 L CB 0.873 42.753 42.059 -0.299 0.000 1.191 13 L HN 0.810 nan 8.230 nan 0.000 0.431 14 Y N 3.468 123.936 120.300 0.279 0.000 2.230 14 Y HA 0.157 4.707 4.550 -0.001 0.000 0.294 14 Y C 1.820 177.847 175.900 0.213 0.000 1.120 14 Y CA 0.673 58.948 58.100 0.291 0.000 1.129 14 Y CB 0.031 38.788 38.460 0.494 0.000 1.040 14 Y HN 0.602 nan 8.280 nan 0.000 0.519 15 G N 0.590 109.385 108.800 -0.007 0.000 2.378 15 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.334 15 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.334 15 G C -0.639 174.042 174.900 -0.364 0.000 1.339 15 G CA -0.263 44.552 45.100 -0.475 0.000 1.158 15 G HN 0.388 nan 8.290 nan 0.000 0.636 16 E N -0.627 119.338 120.200 -0.390 0.000 2.129 16 E HA 0.423 4.773 4.350 -0.001 0.000 0.268 16 E C -1.224 175.256 176.600 -0.199 0.000 0.900 16 E CA -0.246 56.065 56.400 -0.148 0.000 0.755 16 E CB 0.953 30.584 29.700 -0.115 0.000 1.117 16 E HN 0.203 nan 8.360 nan 0.000 0.410 17 F N 2.566 122.518 119.950 0.003 0.000 2.538 17 F HA 0.342 4.869 4.527 -0.000 0.000 0.325 17 F C -1.633 174.185 175.800 0.029 0.000 1.066 17 F CA -2.347 55.671 58.000 0.031 0.000 0.946 17 F CB 1.321 40.341 39.000 0.035 0.000 1.199 17 F HN 0.346 nan 8.300 nan 0.000 0.473 18 P HA 0.093 nan 4.420 nan 0.000 0.271 18 P C 0.917 178.288 177.300 0.118 0.000 1.601 18 P CA 1.013 64.201 63.100 0.147 0.000 0.856 18 P CB -0.436 31.350 31.700 0.143 0.000 1.820 19 G N 2.587 111.454 108.800 0.112 0.000 4.297 19 G HA2 -0.468 3.491 3.960 -0.001 0.000 0.359 19 G HA3 -0.468 3.491 3.960 -0.001 0.000 0.359 19 G C 1.120 176.046 174.900 0.043 0.000 1.454 19 G CA 1.120 46.258 45.100 0.063 0.000 1.272 19 G HN 0.478 nan 8.290 nan 0.000 0.797 20 D N 0.696 121.119 120.400 0.038 0.000 2.354 20 D HA 0.052 4.692 4.640 -0.001 0.000 0.216 20 D C 1.840 178.164 176.300 0.039 0.000 0.970 20 D CA 1.654 55.667 54.000 0.022 0.000 0.905 20 D CB -0.167 40.642 40.800 0.015 0.000 0.903 20 D HN 0.636 nan 8.370 nan 0.000 0.508 21 E N 0.344 120.592 120.200 0.080 0.000 2.028 21 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 21 E C 2.107 178.719 176.600 0.019 0.000 0.984 21 E CA 0.416 56.892 56.400 0.127 0.000 0.800 21 E CB -0.063 29.785 29.700 0.247 0.000 0.758 21 E HN 0.273 nan 8.360 nan 0.000 0.448 22 R N 0.968 121.415 120.500 -0.088 0.000 2.134 22 R HA -0.214 4.125 4.340 -0.001 0.000 0.248 22 R C 2.433 178.646 176.300 -0.144 0.000 1.143 22 R CA 1.658 57.602 56.100 -0.260 0.000 0.957 22 R CB -0.134 30.054 30.300 -0.187 0.000 0.867 22 R HN -0.004 nan 8.270 nan 0.000 0.441 23 R N 0.633 121.089 120.500 -0.073 0.000 2.097 23 R HA -0.154 4.186 4.340 -0.001 0.000 0.236 23 R C 2.258 178.529 176.300 -0.048 0.000 1.135 23 R CA 1.949 58.009 56.100 -0.067 0.000 0.934 23 R CB -0.340 29.931 30.300 -0.050 0.000 0.846 23 R HN 0.317 nan 8.270 nan 0.000 0.431 24 K N 0.561 120.979 120.400 0.029 0.000 2.044 24 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 24 K C 2.288 179.059 176.600 0.285 0.000 1.049 24 K CA 1.386 57.776 56.287 0.172 0.000 0.927 24 K CB -0.424 32.220 32.500 0.241 0.000 0.713 24 K HN 0.209 nan 8.250 nan 0.000 0.443 25 L N 0.763 122.088 121.223 0.170 0.000 1.944 25 L HA -0.243 4.097 4.340 -0.001 0.000 0.218 25 L C 2.569 179.417 176.870 -0.037 0.000 1.075 25 L CA 1.466 56.345 54.840 0.066 0.000 0.767 25 L CB -0.662 41.316 42.059 -0.135 0.000 0.890 25 L HN 0.171 nan 8.230 nan 0.000 0.434 26 I N -0.619 119.881 120.570 -0.117 0.000 2.185 26 I HA -0.375 3.794 4.170 -0.001 0.000 0.246 26 I C 2.856 178.856 176.117 -0.194 0.000 1.088 26 I CA 1.416 62.622 61.300 -0.156 0.000 1.347 26 I CB -0.465 37.449 38.000 -0.144 0.000 1.041 26 I HN 0.318 nan 8.210 nan 0.000 0.415 27 R N 0.556 120.934 120.500 -0.204 0.000 2.096 27 R HA -0.235 4.105 4.340 -0.001 0.000 0.229 27 R C 2.545 178.554 176.300 -0.485 0.000 1.134 27 R CA 2.121 58.006 56.100 -0.358 0.000 0.917 27 R CB -0.590 29.447 30.300 -0.438 0.000 0.832 27 R HN 0.172 nan 8.270 nan 0.000 0.430 28 Y N 0.323 120.452 120.300 -0.286 0.000 2.151 28 Y HA -0.269 4.280 4.550 -0.001 0.000 0.284 28 Y C 2.368 177.989 175.900 -0.465 0.000 1.166 28 Y CA 1.630 59.502 58.100 -0.380 0.000 1.163 28 Y CB -0.584 37.820 38.460 -0.093 0.000 0.974 28 Y HN -0.046 nan 8.280 nan 0.000 0.511 29 V N -0.355 119.426 119.914 -0.222 0.000 2.216 29 V HA -0.338 3.782 4.120 -0.001 0.000 0.242 29 V C 2.572 178.469 176.094 -0.328 0.000 1.042 29 V CA 2.636 64.736 62.300 -0.333 0.000 0.991 29 V CB -1.455 30.096 31.823 -0.454 0.000 0.633 29 V HN 0.615 nan 8.190 nan 0.000 0.449 30 T N -0.338 114.042 114.554 -0.290 0.000 2.737 30 T HA -0.262 4.087 4.350 -0.001 0.000 0.269 30 T C 1.873 176.374 174.700 -0.330 0.000 1.040 30 T CA 2.034 63.985 62.100 -0.247 0.000 1.142 30 T CB -0.662 68.081 68.868 -0.209 0.000 0.861 30 T HN 0.520 nan 8.240 nan 0.000 0.456 31 A N 1.281 123.804 122.820 -0.494 0.000 1.917 31 A HA 0.051 4.371 4.320 -0.001 0.000 0.219 31 A C 1.760 178.913 177.584 -0.718 0.000 1.182 31 A CA 1.510 53.138 52.037 -0.682 0.000 0.633 31 A CB -1.056 17.337 19.000 -1.013 0.000 0.819 31 A HN 0.599 nan 8.150 nan 0.000 0.448 32 F N -0.837 118.822 119.950 -0.484 0.000 2.664 32 F HA 0.241 4.767 4.527 -0.001 0.000 0.301 32 F C 0.984 176.550 175.800 -0.390 0.000 1.126 32 F CA -0.058 57.557 58.000 -0.641 0.000 1.373 32 F CB -0.779 37.542 39.000 -1.131 0.000 1.042 32 F HN 0.361 nan 8.300 nan 0.000 0.535 33 N N 0.237 118.856 118.700 -0.135 0.000 2.815 33 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 33 N C 0.226 175.772 175.510 0.060 0.000 1.114 33 N CA 0.688 53.712 53.050 -0.043 0.000 0.717 33 N CB -1.143 37.336 38.487 -0.014 0.000 1.074 33 N HN 0.422 nan 8.380 nan 0.000 0.555 34 G N -0.217 108.610 108.800 0.045 0.000 2.507 34 G HA2 0.447 4.407 3.960 -0.001 0.000 0.271 34 G HA3 0.447 4.407 3.960 -0.001 0.000 0.271 34 G C -0.340 174.579 174.900 0.032 0.000 1.189 34 G CA -0.257 44.938 45.100 0.159 0.000 0.859 34 G HN 0.295 nan 8.290 nan 0.000 0.542 35 E N -0.628 119.625 120.200 0.087 0.000 2.204 35 E HA 0.578 4.928 4.350 -0.001 0.000 0.276 35 E C -0.941 175.682 176.600 0.039 0.000 0.974 35 E CA -0.464 55.864 56.400 -0.120 0.000 0.815 35 E CB 1.582 30.874 29.700 -0.680 0.000 1.119 35 E HN 0.265 nan 8.360 nan 0.000 0.393 36 L N 3.547 124.767 121.223 -0.005 0.000 2.376 36 L HA 0.375 4.714 4.340 -0.001 0.000 0.275 36 L C -0.703 176.230 176.870 0.104 0.000 0.987 36 L CA -0.566 54.323 54.840 0.082 0.000 0.828 36 L CB 1.366 43.427 42.059 0.003 0.000 1.249 36 L HN 0.442 nan 8.230 nan 0.000 0.409 37 E N 2.431 122.759 120.200 0.213 0.000 2.248 37 E HA 0.216 4.565 4.350 -0.001 0.000 0.272 37 E C -0.613 176.191 176.600 0.340 0.000 1.008 37 E CA -0.365 56.164 56.400 0.215 0.000 0.856 37 E CB 1.513 31.322 29.700 0.181 0.000 1.120 37 E HN 0.491 nan 8.360 nan 0.000 0.397 38 D N 0.899 121.478 120.400 0.299 0.000 2.369 38 D HA 0.068 4.708 4.640 -0.001 0.000 0.211 38 D C -0.163 176.596 176.300 0.765 0.000 1.077 38 D CA 0.350 54.619 54.000 0.448 0.000 0.842 38 D CB 0.273 41.298 40.800 0.376 0.000 0.947 38 D HN 0.359 nan 8.370 nan 0.000 0.509 39 Y N -2.435 118.168 120.300 0.505 0.000 2.573 39 Y HA 0.394 4.944 4.550 -0.001 0.000 0.328 39 Y C -0.834 174.860 175.900 -0.344 0.000 1.170 39 Y CA -1.596 56.635 58.100 0.218 0.000 1.078 39 Y CB 0.246 38.787 38.460 0.134 0.000 1.341 39 Y HN -0.313 nan 8.280 nan 0.000 0.459 40 M N 4.103 123.287 119.600 -0.693 0.000 2.303 40 M HA 0.501 4.981 4.480 -0.001 0.000 0.350 40 M C -0.434 175.717 176.300 -0.247 0.000 1.518 40 M CA 0.899 55.790 55.300 -0.682 0.000 1.070 40 M CB -0.283 32.041 32.600 -0.460 0.000 1.910 40 M HN 0.922 nan 8.290 nan 0.000 0.458 41 S N 2.006 117.542 115.700 -0.273 0.000 2.588 41 S HA 0.386 4.855 4.470 -0.001 0.000 0.269 41 S C 0.102 174.605 174.600 -0.161 0.000 1.157 41 S CA -0.921 57.185 58.200 -0.157 0.000 0.824 41 S CB 0.824 63.894 63.200 -0.217 0.000 1.126 41 S HN 0.710 nan 8.310 nan 0.000 0.464 42 D N 0.984 121.318 120.400 -0.110 0.000 2.292 42 D HA -0.190 4.450 4.640 -0.001 0.000 0.205 42 D C 1.607 177.812 176.300 -0.159 0.000 0.994 42 D CA 1.243 55.173 54.000 -0.117 0.000 0.897 42 D CB -0.190 40.562 40.800 -0.081 0.000 0.907 42 D HN 0.534 nan 8.370 nan 0.000 0.467 43 R N 0.787 121.188 120.500 -0.164 0.000 2.148 43 R HA -0.002 4.337 4.340 -0.001 0.000 0.227 43 R C 0.879 177.028 176.300 -0.252 0.000 1.103 43 R CA 0.190 56.152 56.100 -0.230 0.000 0.983 43 R CB -0.158 30.093 30.300 -0.081 0.000 0.874 43 R HN 0.050 nan 8.270 nan 0.000 0.451 44 V N 1.903 121.724 119.914 -0.155 0.000 2.655 44 V HA -0.065 4.055 4.120 -0.001 0.000 0.300 44 V C 0.981 176.942 176.094 -0.222 0.000 1.044 44 V CA 0.652 62.882 62.300 -0.116 0.000 1.095 44 V CB 1.236 32.969 31.823 -0.150 0.000 0.952 44 V HN 0.295 nan 8.190 nan 0.000 0.485 45 Q N 2.179 121.847 119.800 -0.219 0.000 2.288 45 Q HA 0.366 4.706 4.340 -0.001 0.000 0.256 45 Q C -0.851 174.604 176.000 -0.909 0.000 0.835 45 Q CA 0.358 55.868 55.803 -0.489 0.000 0.958 45 Q CB 1.034 29.567 28.738 -0.341 0.000 1.125 45 Q HN 0.716 nan 8.270 nan 0.000 0.513 46 F N 0.193 119.865 119.950 -0.463 0.000 2.557 46 F HA 0.404 4.930 4.527 -0.001 0.000 0.316 46 F C -0.690 174.973 175.800 -0.228 0.000 1.141 46 F CA -1.163 56.571 58.000 -0.443 0.000 0.922 46 F CB 1.611 40.282 39.000 -0.548 0.000 1.194 46 F HN -0.364 nan 8.300 nan 0.000 0.443 47 V N 5.296 125.132 119.914 -0.131 0.000 2.350 47 V HA 0.372 4.491 4.120 -0.001 0.000 0.276 47 V C -0.114 176.123 176.094 0.238 0.000 1.028 47 V CA -0.590 61.738 62.300 0.046 0.000 0.860 47 V CB 1.076 32.727 31.823 -0.287 0.000 0.990 47 V HN 0.407 nan 8.190 nan 0.000 0.453 48 I N 4.403 125.220 120.570 0.411 0.000 2.342 48 I HA 0.473 4.642 4.170 -0.001 0.000 0.291 48 I C 0.351 176.804 176.117 0.561 0.000 1.010 48 I CA 0.295 61.870 61.300 0.459 0.000 1.308 48 I CB 1.074 39.335 38.000 0.434 0.000 1.400 48 I HN 0.574 nan 8.210 nan 0.000 0.488 49 T N 4.255 119.092 114.554 0.472 0.000 2.993 49 T HA 0.621 4.971 4.350 -0.001 0.000 0.312 49 T C 0.522 175.357 174.700 0.226 0.000 1.115 49 T CA -0.143 62.182 62.100 0.376 0.000 1.027 49 T CB 1.595 70.746 68.868 0.472 0.000 1.116 49 T HN 0.665 nan 8.240 nan 0.000 0.464 50 A N 3.576 126.373 122.820 -0.039 0.000 2.044 50 A HA 0.266 4.586 4.320 -0.001 0.000 0.213 50 A C 1.265 178.851 177.584 0.003 0.000 1.169 50 A CA 0.448 52.480 52.037 -0.008 0.000 0.724 50 A CB -0.200 18.718 19.000 -0.138 0.000 0.840 50 A HN 0.788 nan 8.150 nan 0.000 0.463 51 Q N 0.000 119.773 119.800 -0.045 0.000 2.870 51 Q HA 0.136 4.476 4.340 -0.001 0.000 0.193 51 Q C -0.423 175.649 176.000 0.120 0.000 1.148 51 Q CA 0.058 55.877 55.803 0.027 0.000 1.212 51 Q CB 0.166 28.929 28.738 0.042 0.000 1.290 51 Q HN 0.346 nan 8.270 nan 0.000 0.686 52 E N -0.242 120.019 120.200 0.101 0.000 2.243 52 E HA 0.123 4.472 4.350 -0.001 0.000 0.260 52 E C -0.874 175.776 176.600 0.083 0.000 0.985 52 E CA -0.603 55.876 56.400 0.133 0.000 0.858 52 E CB 0.455 30.217 29.700 0.104 0.000 1.210 52 E HN 0.521 nan 8.360 nan 0.000 0.411 53 W N 2.542 123.861 121.300 0.032 0.000 2.484 53 W HA -0.106 4.554 4.660 -0.001 0.000 0.337 53 W C -0.351 175.923 176.519 -0.409 0.000 1.214 53 W CA 1.120 58.421 57.345 -0.073 0.000 1.296 53 W CB 0.335 29.773 29.460 -0.035 0.000 1.174 53 W HN 0.316 nan 8.180 nan 0.000 0.564 54 D N 7.064 126.353 120.400 -1.852 0.000 2.646 54 D HA 0.221 4.861 4.640 -0.001 0.000 0.245 54 D C -1.799 173.939 176.300 -0.937 0.000 1.099 54 D CA -1.978 51.284 54.000 -1.231 0.000 0.849 54 D CB 2.437 42.437 40.800 -1.333 0.000 1.448 54 D HN -0.024 nan 8.370 nan 0.000 0.489 55 P HA -0.154 nan 4.420 nan 0.000 0.218 55 P C 1.266 178.500 177.300 -0.109 0.000 1.150 55 P CA 1.200 64.254 63.100 -0.077 0.000 0.841 55 P CB 0.360 32.036 31.700 -0.040 0.000 0.784 56 S N -1.513 114.041 115.700 -0.243 0.000 2.365 56 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 56 S C 1.564 176.164 174.600 -0.000 0.000 1.039 56 S CA 1.252 59.377 58.200 -0.124 0.000 1.033 56 S CB -1.113 61.986 63.200 -0.169 0.000 0.887 56 S HN 0.049 nan 8.310 nan 0.000 0.447 57 F N 1.955 121.666 119.950 -0.398 0.000 2.043 57 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 57 F C 2.371 178.125 175.800 -0.077 0.000 1.121 57 F CA 0.884 58.624 58.000 -0.434 0.000 1.199 57 F CB -1.581 36.537 39.000 -1.470 0.000 0.968 57 F HN 0.326 nan 8.300 nan 0.000 0.478 58 E N 0.246 120.601 120.200 0.258 0.000 2.035 58 E HA -0.270 4.080 4.350 -0.001 0.000 0.204 58 E C 2.118 178.810 176.600 0.153 0.000 1.025 58 E CA 1.777 58.329 56.400 0.253 0.000 0.835 58 E CB -0.589 29.247 29.700 0.227 0.000 0.764 58 E HN 0.598 nan 8.360 nan 0.000 0.457 59 E N 1.141 121.405 120.200 0.107 0.000 2.153 59 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 59 E C 2.097 178.742 176.600 0.075 0.000 0.988 59 E CA 1.228 57.673 56.400 0.075 0.000 0.811 59 E CB -0.189 29.544 29.700 0.055 0.000 0.746 59 E HN 0.234 nan 8.360 nan 0.000 0.466 60 A N 1.406 124.284 122.820 0.096 0.000 1.929 60 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 60 A C 2.205 179.837 177.584 0.080 0.000 1.176 60 A CA 0.882 52.965 52.037 0.076 0.000 0.628 60 A CB -0.400 18.657 19.000 0.096 0.000 0.816 60 A HN 0.248 nan 8.150 nan 0.000 0.444 61 L N -0.050 121.260 121.223 0.144 0.000 2.027 61 L HA -0.020 4.320 4.340 -0.001 0.000 0.206 61 L C 1.913 178.832 176.870 0.082 0.000 1.074 61 L CA 2.251 57.180 54.840 0.148 0.000 0.745 61 L CB -0.856 41.340 42.059 0.229 0.000 0.898 61 L HN 0.647 nan 8.230 nan 0.000 0.433 62 M N -2.599 117.047 119.600 0.076 0.000 3.663 62 M HA 0.227 4.706 4.480 -0.001 0.000 0.198 62 M C 0.293 176.611 176.300 0.030 0.000 1.365 62 M CA 0.798 56.126 55.300 0.046 0.000 1.595 62 M CB -0.189 32.438 32.600 0.045 0.000 1.120 62 M HN 0.071 nan 8.290 nan 0.000 0.522 63 D N -0.066 120.346 120.400 0.020 0.000 1.996 63 D HA 0.031 4.671 4.640 -0.001 0.000 0.613 63 D C -0.853 175.439 176.300 -0.013 0.000 0.806 63 D CA 0.076 54.079 54.000 0.006 0.000 1.127 63 D CB 0.499 41.305 40.800 0.011 0.000 1.417 63 D HN 0.667 nan 8.370 nan 0.000 0.450 64 N N 1.061 119.750 118.700 -0.017 0.000 2.976 64 N HA 0.092 4.831 4.740 -0.001 0.000 0.220 64 N C -2.396 173.085 175.510 -0.049 0.000 1.428 64 N CA -0.918 52.102 53.050 -0.049 0.000 0.748 64 N CB 1.772 40.211 38.487 -0.081 0.000 1.484 64 N HN -0.207 nan 8.380 nan 0.000 0.578 65 P HA -0.160 nan 4.420 nan 0.000 0.218 65 P C 1.366 178.628 177.300 -0.063 0.000 1.148 65 P CA 1.215 64.301 63.100 -0.023 0.000 0.822 65 P CB 0.158 31.845 31.700 -0.021 0.000 0.784 66 S N -0.279 115.353 115.700 -0.113 0.000 2.465 66 S HA -0.108 4.362 4.470 -0.001 0.000 0.241 66 S C 1.242 175.675 174.600 -0.278 0.000 1.000 66 S CA 0.183 58.278 58.200 -0.175 0.000 0.964 66 S CB -1.555 61.528 63.200 -0.194 0.000 0.763 66 S HN 0.092 nan 8.310 nan 0.000 0.512 67 L N 1.917 122.969 121.223 -0.286 0.000 2.605 67 L HA 0.132 4.472 4.340 -0.001 0.000 0.296 67 L C 0.642 177.194 176.870 -0.530 0.000 1.255 67 L CA 0.210 54.764 54.840 -0.476 0.000 0.879 67 L CB -0.156 41.628 42.059 -0.459 0.000 1.124 67 L HN 0.451 nan 8.230 nan 0.000 0.507 68 A N 4.376 126.717 122.820 -0.798 0.000 2.374 68 A HA 0.777 5.097 4.320 -0.001 0.000 0.317 68 A C -1.106 176.078 177.584 -0.666 0.000 1.094 68 A CA -0.424 51.301 52.037 -0.520 0.000 0.765 68 A CB 0.960 19.566 19.000 -0.656 0.000 1.268 68 A HN 0.502 nan 8.150 nan 0.000 0.438 69 F N 1.951 121.864 119.950 -0.062 0.000 2.532 69 F HA 0.457 4.984 4.527 -0.000 0.000 0.365 69 F C -0.116 175.725 175.800 0.068 0.000 1.112 69 F CA -0.472 57.474 58.000 -0.090 0.000 1.082 69 F CB 1.834 40.701 39.000 -0.221 0.000 1.319 69 F HN 0.332 nan 8.300 nan 0.000 0.457 70 V N 2.456 122.526 119.914 0.260 0.000 2.769 70 V HA 0.618 4.738 4.120 -0.001 0.000 0.312 70 V C -0.119 176.190 176.094 0.359 0.000 1.058 70 V CA -1.277 61.203 62.300 0.300 0.000 0.952 70 V CB 1.950 33.949 31.823 0.293 0.000 1.019 70 V HN 0.628 nan 8.190 nan 0.000 0.445 71 R N 3.052 123.763 120.500 0.351 0.000 2.428 71 R HA 0.457 4.797 4.340 -0.001 0.000 0.294 71 R C -2.078 174.382 176.300 0.266 0.000 1.000 71 R CA -1.770 54.518 56.100 0.314 0.000 0.960 71 R CB 0.704 31.168 30.300 0.273 0.000 1.076 71 R HN 0.390 nan 8.270 nan 0.000 0.475 72 P HA -0.323 nan 4.420 nan 0.000 0.226 72 P C 1.029 178.054 177.300 -0.458 0.000 1.154 72 P CA 1.551 64.556 63.100 -0.158 0.000 0.901 72 P CB 0.050 31.710 31.700 -0.066 0.000 0.788 73 R N -0.807 119.610 120.500 -0.138 0.000 2.174 73 R HA -0.205 4.135 4.340 -0.001 0.000 0.253 73 R C 2.102 178.206 176.300 -0.328 0.000 1.165 73 R CA 1.798 57.858 56.100 -0.066 0.000 0.984 73 R CB -1.643 28.781 30.300 0.208 0.000 0.873 73 R HN 0.284 nan 8.270 nan 0.000 0.456 74 W N 0.423 121.379 121.300 -0.575 0.000 2.352 74 W HA -0.104 4.555 4.660 -0.001 0.000 0.322 74 W C 1.833 178.100 176.519 -0.421 0.000 1.208 74 W CA 1.605 58.465 57.345 -0.809 0.000 1.286 74 W CB -0.976 28.329 29.460 -0.258 0.000 1.167 74 W HN 0.106 nan 8.180 nan 0.000 0.469 75 I N 0.187 120.465 120.570 -0.487 0.000 2.300 75 I HA -0.415 3.754 4.170 -0.001 0.000 0.252 75 I C 2.237 178.157 176.117 -0.328 0.000 1.119 75 I CA 1.454 62.468 61.300 -0.476 0.000 1.384 75 I CB -0.663 37.142 38.000 -0.325 0.000 1.062 75 I HN 0.017 nan 8.210 nan 0.000 0.426 76 Y N 0.774 120.883 120.300 -0.319 0.000 2.144 76 Y HA -0.216 4.333 4.550 -0.001 0.000 0.272 76 Y C 2.999 178.716 175.900 -0.304 0.000 1.092 76 Y CA 0.806 58.677 58.100 -0.381 0.000 1.080 76 Y CB -1.633 36.675 38.460 -0.253 0.000 1.003 76 Y HN 0.209 nan 8.280 nan 0.000 0.477 77 S N -0.783 114.884 115.700 -0.056 0.000 2.421 77 S HA -0.327 4.142 4.470 -0.001 0.000 0.239 77 S C 2.229 176.759 174.600 -0.117 0.000 1.054 77 S CA 1.480 59.635 58.200 -0.075 0.000 1.035 77 S CB -1.573 61.576 63.200 -0.086 0.000 0.840 77 S HN 0.526 nan 8.310 nan 0.000 0.475 78 C N 2.839 121.998 119.300 -0.234 0.000 2.413 78 C HA -0.121 4.339 4.460 -0.001 0.000 0.278 78 C C 3.005 177.859 174.990 -0.227 0.000 1.224 78 C CA 1.265 60.099 59.018 -0.307 0.000 1.732 78 C CB -1.753 25.728 27.740 -0.432 0.000 2.050 78 C HN 0.856 nan 8.230 nan 0.000 0.463 79 N N 0.316 118.940 118.700 -0.126 0.000 2.084 79 N HA -0.180 4.560 4.740 -0.001 0.000 0.190 79 N C 1.656 177.211 175.510 0.075 0.000 1.030 79 N CA 1.230 54.328 53.050 0.081 0.000 0.849 79 N CB -0.621 38.065 38.487 0.331 0.000 1.012 79 N HN 0.539 nan 8.380 nan 0.000 0.423 80 E N 0.094 120.297 120.200 0.005 0.000 2.492 80 E HA -0.152 4.197 4.350 -0.001 0.000 0.204 80 E C 0.502 177.116 176.600 0.023 0.000 1.073 80 E CA 0.897 57.306 56.400 0.015 0.000 0.887 80 E CB 0.203 29.901 29.700 -0.004 0.000 0.813 80 E HN 0.288 nan 8.360 nan 0.000 0.562 81 K N -0.929 119.477 120.400 0.010 0.000 2.567 81 K HA 0.104 4.423 4.320 -0.001 0.000 0.218 81 K C -0.450 176.159 176.600 0.015 0.000 1.440 81 K CA -0.090 56.201 56.287 0.007 0.000 0.995 81 K CB 0.834 33.323 32.500 -0.017 0.000 1.186 81 K HN -0.141 nan 8.250 nan 0.000 0.593 82 Q N 0.486 120.307 119.800 0.036 0.000 2.459 82 Q HA -0.224 4.115 4.340 -0.001 0.000 0.322 82 Q C -0.897 175.157 176.000 0.091 0.000 1.427 82 Q CA 0.969 56.856 55.803 0.140 0.000 0.861 82 Q CB -1.303 27.516 28.738 0.136 0.000 1.137 82 Q HN 0.102 nan 8.270 nan 0.000 0.394 83 K N 0.084 120.299 120.400 -0.308 0.000 2.598 83 K HA 0.456 4.776 4.320 -0.001 0.000 0.271 83 K C -1.479 174.480 176.600 -1.068 0.000 0.947 83 K CA -0.621 55.305 56.287 -0.601 0.000 0.854 83 K CB 1.152 33.529 32.500 -0.206 0.000 1.401 83 K HN 0.212 nan 8.250 nan 0.000 0.415 84 L N 5.108 125.760 121.223 -0.953 0.000 2.456 84 L HA 0.322 4.662 4.340 -0.001 0.000 0.277 84 L C -0.589 176.231 176.870 -0.083 0.000 1.124 84 L CA -0.273 54.264 54.840 -0.505 0.000 0.880 84 L CB 0.041 42.001 42.059 -0.165 0.000 1.192 84 L HN 0.507 nan 8.230 nan 0.000 0.463 85 L N 6.901 128.211 121.223 0.144 0.000 2.343 85 L HA 0.459 4.799 4.340 -0.001 0.000 0.275 85 L C -2.108 175.080 176.870 0.531 0.000 1.056 85 L CA -2.153 52.896 54.840 0.349 0.000 0.804 85 L CB 1.484 43.805 42.059 0.437 0.000 1.203 85 L HN 0.443 nan 8.230 nan 0.000 0.440 86 P HA 0.008 nan 4.420 nan 0.000 0.265 86 P C 0.230 177.568 177.300 0.064 0.000 1.222 86 P CA -0.143 63.078 63.100 0.201 0.000 0.767 86 P CB 0.230 31.967 31.700 0.061 0.000 0.801 87 H N 3.516 122.292 119.070 -0.490 0.000 2.489 87 H HA -0.167 4.389 4.556 -0.001 0.000 0.295 87 H C 0.978 176.097 175.328 -0.349 0.000 1.082 87 H CA 1.361 56.836 56.048 -0.955 0.000 1.295 87 H CB -0.951 28.088 29.762 -1.205 0.000 1.380 87 H HN 0.378 nan 8.280 nan 0.000 0.548 88 Q N 0.837 120.239 119.800 -0.664 0.000 2.133 88 Q HA -0.112 4.228 4.340 -0.001 0.000 0.208 88 Q C 2.533 178.351 176.000 -0.304 0.000 0.991 88 Q CA 1.923 57.439 55.803 -0.478 0.000 0.867 88 Q CB -0.361 28.133 28.738 -0.407 0.000 0.911 88 Q HN 0.419 nan 8.270 nan 0.000 0.417 89 L N -1.299 119.720 121.223 -0.340 0.000 2.265 89 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 89 L C 0.551 177.010 176.870 -0.684 0.000 1.117 89 L CA 0.999 55.515 54.840 -0.540 0.000 0.782 89 L CB -0.131 41.486 42.059 -0.737 0.000 0.914 89 L HN 0.244 nan 8.230 nan 0.000 0.441 90 Y N -0.371 119.906 120.300 -0.038 0.000 2.685 90 Y HA 0.491 5.041 4.550 -0.001 0.000 0.339 90 Y C 1.055 176.975 175.900 0.033 0.000 0.961 90 Y CA -0.897 57.229 58.100 0.044 0.000 1.330 90 Y CB -0.296 38.251 38.460 0.146 0.000 1.269 90 Y HN -0.076 nan 8.280 nan 0.000 0.566 91 G N -0.064 108.763 108.800 0.045 0.000 2.528 91 G HA2 0.522 4.482 3.960 -0.001 0.000 0.289 91 G HA3 0.522 4.482 3.960 -0.001 0.000 0.289 91 G C -1.086 173.910 174.900 0.159 0.000 1.192 91 G CA -0.505 44.646 45.100 0.084 0.000 0.921 91 G HN 0.035 nan 8.290 nan 0.000 0.512 92 V N 0.906 120.962 119.914 0.237 0.000 2.409 92 V HA 0.461 4.580 4.120 -0.001 0.000 0.290 92 V C -0.003 176.324 176.094 0.389 0.000 1.017 92 V CA -0.570 61.917 62.300 0.312 0.000 0.841 92 V CB 1.150 33.198 31.823 0.375 0.000 1.003 92 V HN 0.805 nan 8.190 nan 0.000 0.426 93 V N 3.779 123.832 119.914 0.231 0.000 2.864 93 V HA 0.792 4.912 4.120 -0.001 0.000 0.314 93 V C -2.508 173.492 176.094 -0.156 0.000 1.073 93 V CA -2.640 59.636 62.300 -0.040 0.000 0.956 93 V CB 2.065 33.810 31.823 -0.130 0.000 1.023 93 V HN 0.636 nan 8.190 nan 0.000 0.435 94 P HA 0.150 nan 4.420 nan 0.000 0.271 94 P C -0.902 176.210 177.300 -0.314 0.000 1.216 94 P CA -0.016 62.674 63.100 -0.683 0.000 0.771 94 P CB 0.806 31.690 31.700 -1.360 0.000 0.864 95 Q N 1.702 121.429 119.800 -0.121 0.000 2.361 95 Q HA 0.516 4.856 4.340 -0.001 0.000 0.250 95 Q C -0.763 175.174 176.000 -0.105 0.000 1.023 95 Q CA -0.145 55.605 55.803 -0.088 0.000 0.915 95 Q CB 0.048 28.771 28.738 -0.025 0.000 1.238 95 Q HN 0.664 nan 8.270 nan 0.000 0.451 96 A N 0.000 122.743 122.820 -0.128 0.000 2.254 96 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 96 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 96 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486