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 1chp_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LADKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.707 174.700 0.012 0.000 1.109 1 T CA 0.000 62.108 62.100 0.014 0.000 1.349 1 T CB 0.000 68.879 68.868 0.018 0.000 0.612 2 P HA 0.454 nan 4.420 nan 0.000 0.271 2 P C 0.102 177.409 177.300 0.013 0.000 1.216 2 P CA -0.208 62.901 63.100 0.015 0.000 0.776 2 P CB 0.617 32.333 31.700 0.026 0.000 0.881 3 Q N 0.926 120.730 119.800 0.007 0.000 2.282 3 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 3 Q C 0.156 176.158 176.000 0.002 0.000 0.878 3 Q CA 0.052 55.858 55.803 0.005 0.000 0.944 3 Q CB 0.167 28.906 28.738 0.002 0.000 1.100 3 Q HN 0.533 nan 8.270 nan 0.000 0.509 4 N N -1.828 116.873 118.700 0.001 0.000 2.934 4 N HA 0.046 4.786 4.740 0.000 0.000 0.253 4 N C -0.071 175.436 175.510 -0.005 0.000 1.466 4 N CA -0.630 52.417 53.050 -0.004 0.000 0.858 4 N CB 0.107 38.590 38.487 -0.008 0.000 1.459 4 N HN -0.017 nan 8.380 nan 0.000 0.532 5 I N 0.138 120.699 120.570 -0.015 0.000 2.315 5 I HA -0.206 3.965 4.170 0.000 0.000 0.248 5 I C 1.257 177.359 176.117 -0.024 0.000 1.117 5 I CA 1.471 62.756 61.300 -0.025 0.000 1.404 5 I CB -0.092 37.882 38.000 -0.042 0.000 1.071 5 I HN 0.652 nan 8.210 nan 0.000 0.419 6 T N 0.682 115.222 114.554 -0.023 0.000 2.684 6 T HA -0.189 4.161 4.350 0.000 0.000 0.267 6 T C 1.462 176.155 174.700 -0.011 0.000 1.036 6 T CA 1.796 63.882 62.100 -0.023 0.000 1.148 6 T CB -0.359 68.495 68.868 -0.024 0.000 0.863 6 T HN 0.392 nan 8.240 nan 0.000 0.436 7 D N 0.957 121.354 120.400 -0.005 0.000 2.097 7 D HA -0.035 4.605 4.640 0.000 0.000 0.195 7 D C 2.099 178.409 176.300 0.015 0.000 0.989 7 D CA 0.600 54.600 54.000 0.001 0.000 0.827 7 D CB -0.577 40.223 40.800 -0.000 0.000 0.966 7 D HN 0.245 nan 8.370 nan 0.000 0.456 8 L N 0.213 121.455 121.223 0.032 0.000 2.046 8 L HA -0.177 4.163 4.340 0.000 0.000 0.208 8 L C 2.474 179.434 176.870 0.151 0.000 1.077 8 L CA 1.456 56.348 54.840 0.087 0.000 0.747 8 L CB -0.326 41.783 42.059 0.083 0.000 0.896 8 L HN 0.085 nan 8.230 nan 0.000 0.432 9 c N 0.016 118.660 118.600 0.073 0.000 2.413 9 c HA -0.106 4.464 4.570 0.000 0.000 0.277 9 c C 2.909 177.059 174.090 0.101 0.000 1.265 9 c CA 0.786 57.152 56.329 0.061 0.000 1.752 9 c CB -1.270 41.215 42.510 -0.042 0.000 1.998 9 c HN 0.690 nan 8.230 nan 0.000 0.489 10 A N -0.911 121.936 122.820 0.044 0.000 2.239 10 A HA -0.051 4.269 4.320 0.000 0.000 0.209 10 A C 1.780 179.358 177.584 -0.011 0.000 1.171 10 A CA 1.247 53.295 52.037 0.018 0.000 0.768 10 A CB -0.451 18.548 19.000 -0.001 0.000 0.790 10 A HN 0.723 nan 8.150 nan 0.000 0.478 11 E N -1.845 118.316 120.200 -0.066 0.000 2.474 11 E HA 0.186 4.536 4.350 0.000 0.000 0.195 11 E C -0.683 175.613 176.600 -0.507 0.000 1.039 11 E CA 0.065 56.289 56.400 -0.293 0.000 0.881 11 E CB 0.092 29.535 29.700 -0.427 0.000 0.970 11 E HN 0.702 nan 8.360 nan 0.000 0.486 12 Y N -1.491 118.866 120.300 0.095 0.000 2.621 12 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 12 Y C -0.091 175.947 175.900 0.230 0.000 1.074 12 Y CA -1.251 56.968 58.100 0.197 0.000 1.149 12 Y CB 0.817 39.424 38.460 0.244 0.000 1.302 12 Y HN -0.123 nan 8.280 nan 0.000 0.501 13 H N 1.466 120.760 119.070 0.374 0.000 2.473 13 H HA 0.318 4.874 4.556 0.000 0.000 0.327 13 H C -0.253 175.255 175.328 0.301 0.000 1.105 13 H CA -0.536 55.660 56.048 0.247 0.000 1.280 13 H CB 0.400 30.269 29.762 0.179 0.000 1.450 13 H HN 0.566 nan 8.280 nan 0.000 0.492 14 N N 2.175 120.712 118.700 -0.272 0.000 2.754 14 N HA -0.183 4.557 4.740 0.000 0.000 0.248 14 N C -0.723 174.809 175.510 0.038 0.000 1.093 14 N CA 1.339 54.300 53.050 -0.148 0.000 0.699 14 N CB -1.316 37.105 38.487 -0.110 0.000 1.016 14 N HN 0.814 nan 8.380 nan 0.000 0.552 15 T N -2.775 111.782 114.554 0.004 0.000 2.936 15 T HA 0.674 5.025 4.350 0.000 0.000 0.282 15 T C -0.033 174.618 174.700 -0.081 0.000 1.003 15 T CA -0.670 61.377 62.100 -0.089 0.000 1.005 15 T CB 3.096 71.863 68.868 -0.168 0.000 1.097 15 T HN 0.224 nan 8.240 nan 0.000 0.532 16 Q N 0.266 120.013 119.800 -0.088 0.000 2.386 16 Q HA 0.422 4.762 4.340 0.000 0.000 0.274 16 Q C -1.891 174.089 176.000 -0.034 0.000 1.011 16 Q CA -0.832 54.930 55.803 -0.069 0.000 0.867 16 Q CB 2.089 30.790 28.738 -0.061 0.000 1.409 16 Q HN 0.665 nan 8.270 nan 0.000 0.395 17 I N 3.167 123.687 120.570 -0.083 0.000 2.385 17 I HA 0.316 4.486 4.170 0.000 0.000 0.294 17 I C -0.630 175.415 176.117 -0.120 0.000 0.988 17 I CA -0.250 61.015 61.300 -0.058 0.000 1.265 17 I CB 1.042 38.999 38.000 -0.071 0.000 1.388 17 I HN 0.697 nan 8.210 nan 0.000 0.480 18 H N 2.822 121.837 119.070 -0.091 0.000 2.489 18 H HA 0.387 4.943 4.556 0.000 0.000 0.343 18 H C -0.435 174.819 175.328 -0.123 0.000 1.086 18 H CA -0.331 55.677 56.048 -0.066 0.000 1.198 18 H CB 1.562 31.302 29.762 -0.038 0.000 1.490 18 H HN 0.376 nan 8.280 nan 0.000 0.504 19 T N 5.349 119.895 114.554 -0.013 0.000 2.753 19 T HA 0.156 4.506 4.350 0.000 0.000 0.297 19 T C 0.765 175.416 174.700 -0.082 0.000 0.981 19 T CA -0.609 61.457 62.100 -0.057 0.000 0.956 19 T CB 0.695 69.534 68.868 -0.049 0.000 0.936 19 T HN 0.289 nan 8.240 nan 0.000 0.463 20 L N 2.720 123.849 121.223 -0.157 0.000 2.347 20 L HA 0.304 4.644 4.340 0.000 0.000 0.196 20 L C 1.011 177.811 176.870 -0.118 0.000 1.072 20 L CA 0.775 55.475 54.840 -0.234 0.000 0.817 20 L CB -1.444 40.253 42.059 -0.602 0.000 1.029 20 L HN 0.743 nan 8.230 nan 0.000 0.478 21 N N 1.169 119.821 118.700 -0.079 0.000 2.714 21 N HA -0.215 4.525 4.740 0.000 0.000 0.253 21 N C -0.695 174.827 175.510 0.021 0.000 1.024 21 N CA 0.716 53.755 53.050 -0.019 0.000 0.726 21 N CB -0.594 37.883 38.487 -0.016 0.000 0.908 21 N HN 0.407 nan 8.380 nan 0.000 0.542 22 D N -0.616 119.821 120.400 0.062 0.000 2.648 22 D HA 0.220 4.860 4.640 0.000 0.000 0.244 22 D C -1.119 175.362 176.300 0.302 0.000 1.244 22 D CA -0.816 53.279 54.000 0.159 0.000 0.772 22 D CB 1.045 41.949 40.800 0.174 0.000 1.379 22 D HN 0.208 nan 8.370 nan 0.000 0.428 23 K N 1.157 121.723 120.400 0.277 0.000 2.168 23 K HA 0.482 4.802 4.320 0.000 0.000 0.258 23 K C 0.106 176.902 176.600 0.327 0.000 1.010 23 K CA -0.610 55.836 56.287 0.265 0.000 0.929 23 K CB 0.813 33.395 32.500 0.137 0.000 0.998 23 K HN 0.380 nan 8.250 nan 0.000 0.479 24 I N 2.708 123.369 120.570 0.153 0.000 2.618 24 I HA -0.076 4.094 4.170 0.000 0.000 0.284 24 I C 0.922 177.102 176.117 0.106 0.000 1.146 24 I CA -0.197 60.988 61.300 -0.191 0.000 1.425 24 I CB 0.205 38.167 38.000 -0.064 0.000 1.383 24 I HN 0.683 nan 8.210 nan 0.000 0.562 25 F N 5.583 125.455 119.950 -0.131 0.000 2.187 25 F HA -0.041 4.486 4.527 0.000 0.000 0.295 25 F C 1.302 177.157 175.800 0.091 0.000 1.091 25 F CA 0.659 58.683 58.000 0.040 0.000 1.308 25 F CB 0.173 39.186 39.000 0.021 0.000 1.030 25 F HN 0.530 nan 8.300 nan 0.000 0.487 26 S N -1.618 113.924 115.700 -0.263 0.000 2.556 26 S HA 0.450 4.920 4.470 0.000 0.000 0.271 26 S C -1.622 172.690 174.600 -0.480 0.000 1.135 26 S CA -0.618 57.301 58.200 -0.468 0.000 0.858 26 S CB 1.739 64.696 63.200 -0.405 0.000 1.114 26 S HN 0.216 nan 8.310 nan 0.000 0.468 27 Y N 1.070 120.885 120.300 -0.808 0.000 2.346 27 Y HA 0.633 5.183 4.550 0.000 0.000 0.332 27 Y C -0.989 174.687 175.900 -0.374 0.000 0.985 27 Y CA -0.153 57.581 58.100 -0.610 0.000 1.112 27 Y CB 2.106 40.051 38.460 -0.857 0.000 1.170 27 Y HN 0.873 nan 8.280 nan 0.000 0.447 28 T N 6.203 120.272 114.554 -0.809 0.000 2.829 28 T HA 0.352 4.702 4.350 0.000 0.000 0.280 28 T C -1.375 172.900 174.700 -0.709 0.000 0.999 28 T CA -0.752 61.006 62.100 -0.569 0.000 0.983 28 T CB 1.457 70.129 68.868 -0.327 0.000 0.968 28 T HN 0.690 nan 8.240 nan 0.000 0.446 29 E N 1.468 121.413 120.200 -0.425 0.000 2.272 29 E HA 0.576 4.927 4.350 0.000 0.000 0.269 29 E C -1.351 175.171 176.600 -0.130 0.000 0.877 29 E CA -0.605 55.634 56.400 -0.269 0.000 0.755 29 E CB 1.516 31.162 29.700 -0.089 0.000 1.192 29 E HN 0.528 nan 8.360 nan 0.000 0.422 30 S N 4.446 120.090 115.700 -0.095 0.000 2.538 30 S HA 0.327 4.797 4.470 0.000 0.000 0.288 30 S C 0.074 174.655 174.600 -0.032 0.000 1.108 30 S CA -0.823 57.342 58.200 -0.059 0.000 0.971 30 S CB 1.027 64.190 63.200 -0.062 0.000 1.041 30 S HN 0.627 nan 8.310 nan 0.000 0.483 31 L N 3.082 124.292 121.223 -0.021 0.000 2.766 31 L HA 0.676 5.016 4.340 0.000 0.000 0.242 31 L C 0.540 177.404 176.870 -0.010 0.000 1.136 31 L CA -0.408 54.426 54.840 -0.011 0.000 0.933 31 L CB -0.398 41.658 42.059 -0.004 0.000 1.241 31 L HN 0.641 nan 8.230 nan 0.000 0.522 32 A N 1.277 124.088 122.820 -0.015 0.000 2.462 32 A HA 0.047 4.367 4.320 0.000 0.000 0.243 32 A C -0.274 177.304 177.584 -0.009 0.000 1.076 32 A CA -0.018 52.011 52.037 -0.013 0.000 0.773 32 A CB -0.102 18.888 19.000 -0.017 0.000 1.010 32 A HN 0.514 nan 8.150 nan 0.000 0.493 33 D N 1.439 121.835 120.400 -0.006 0.000 2.581 33 D HA 0.069 4.709 4.640 0.000 0.000 0.238 33 D C 0.536 176.834 176.300 -0.003 0.000 1.145 33 D CA 1.276 55.274 54.000 -0.003 0.000 0.866 33 D CB 0.242 41.040 40.800 -0.003 0.000 1.151 33 D HN 0.502 nan 8.370 nan 0.000 0.500 34 K N 2.347 122.747 120.400 0.000 0.000 3.529 34 K HA -0.194 4.127 4.320 0.000 0.000 0.313 34 K C 0.090 176.690 176.600 0.001 0.000 1.316 34 K CA 0.677 56.965 56.287 0.002 0.000 0.988 34 K CB -1.033 31.468 32.500 0.001 0.000 1.252 34 K HN 0.588 nan 8.250 nan 0.000 0.438 35 R N 0.930 121.427 120.500 -0.005 0.000 2.690 35 R HA 0.122 4.462 4.340 0.000 0.000 0.419 35 R C -0.640 175.651 176.300 -0.014 0.000 1.090 35 R CA -0.231 55.863 56.100 -0.010 0.000 1.064 35 R CB 0.439 30.728 30.300 -0.018 0.000 1.391 35 R HN 0.158 nan 8.270 nan 0.000 0.586 36 E N 2.438 122.634 120.200 -0.007 0.000 1.881 36 E HA 0.094 4.444 4.350 0.000 0.000 0.264 36 E C 0.671 177.265 176.600 -0.011 0.000 1.243 36 E CA 0.305 56.700 56.400 -0.009 0.000 0.965 36 E CB 0.175 29.874 29.700 -0.001 0.000 1.055 36 E HN 0.261 nan 8.360 nan 0.000 0.412 37 M N -0.495 119.089 119.600 -0.027 0.000 2.924 37 M HA 0.854 5.334 4.480 0.000 0.000 0.271 37 M C -1.530 174.725 176.300 -0.075 0.000 1.280 37 M CA -1.320 53.961 55.300 -0.032 0.000 0.813 37 M CB 1.744 34.329 32.600 -0.025 0.000 1.658 37 M HN 0.155 nan 8.290 nan 0.000 0.467 38 A N 1.272 124.041 122.820 -0.086 0.000 2.414 38 A HA 0.902 5.222 4.320 0.000 0.000 0.306 38 A C -1.405 176.079 177.584 -0.165 0.000 1.054 38 A CA -0.708 51.211 52.037 -0.197 0.000 0.724 38 A CB 1.419 20.358 19.000 -0.103 0.000 1.267 38 A HN 0.800 nan 8.150 nan 0.000 0.418 39 I N 2.749 123.159 120.570 -0.267 0.000 2.533 39 I HA 0.499 4.669 4.170 0.000 0.000 0.290 39 I C -0.656 175.340 176.117 -0.202 0.000 1.056 39 I CA -0.561 60.641 61.300 -0.162 0.000 1.057 39 I CB 1.997 39.908 38.000 -0.148 0.000 1.240 39 I HN 0.714 nan 8.210 nan 0.000 0.423 40 I N 2.405 122.933 120.570 -0.070 0.000 2.646 40 I HA 0.838 5.008 4.170 0.000 0.000 0.299 40 I C -0.248 175.841 176.117 -0.046 0.000 1.036 40 I CA -0.359 60.892 61.300 -0.083 0.000 1.074 40 I CB 2.313 40.301 38.000 -0.021 0.000 1.258 40 I HN 0.580 nan 8.210 nan 0.000 0.430 41 T N 0.799 115.276 114.554 -0.129 0.000 2.901 41 T HA 0.727 5.078 4.350 0.000 0.000 0.293 41 T C -0.931 173.690 174.700 -0.132 0.000 1.084 41 T CA -0.535 61.557 62.100 -0.013 0.000 1.008 41 T CB 1.766 70.675 68.868 0.069 0.000 1.170 41 T HN 0.471 nan 8.240 nan 0.000 0.509 42 F N 0.133 120.221 119.950 0.230 0.000 2.598 42 F HA 0.616 5.144 4.527 0.000 0.000 0.327 42 F C 1.703 177.565 175.800 0.104 0.000 1.057 42 F CA -1.344 56.796 58.000 0.233 0.000 0.957 42 F CB 2.129 41.251 39.000 0.203 0.000 1.278 42 F HN 0.712 nan 8.300 nan 0.000 0.484 43 K N 0.814 121.326 120.400 0.187 0.000 2.074 43 K HA -0.233 4.088 4.320 0.000 0.000 0.209 43 K C 1.480 178.033 176.600 -0.079 0.000 1.048 43 K CA 2.064 58.247 56.287 -0.174 0.000 0.926 43 K CB -0.170 32.258 32.500 -0.120 0.000 0.713 43 K HN 0.695 nan 8.250 nan 0.000 0.444 44 N N -0.536 118.197 118.700 0.054 0.000 2.609 44 N HA -0.042 4.698 4.740 0.000 0.000 0.190 44 N C 0.985 176.516 175.510 0.035 0.000 1.157 44 N CA 1.300 54.372 53.050 0.037 0.000 0.918 44 N CB 0.125 38.648 38.487 0.060 0.000 0.978 44 N HN 0.416 nan 8.380 nan 0.000 0.448 45 G N -1.437 107.389 108.800 0.044 0.000 2.234 45 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 45 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 45 G C 0.267 175.172 174.900 0.007 0.000 0.997 45 G CA 0.179 45.290 45.100 0.019 0.000 0.623 45 G HN 0.849 nan 8.290 nan 0.000 0.514 46 A N 0.583 123.435 122.820 0.053 0.000 2.546 46 A HA 0.551 4.871 4.320 0.000 0.000 0.243 46 A C 0.604 178.061 177.584 -0.211 0.000 1.063 46 A CA 1.699 53.677 52.037 -0.098 0.000 0.757 46 A CB 0.158 19.227 19.000 0.115 0.000 0.991 46 A HN 0.918 nan 8.150 nan 0.000 0.503 47 T N 2.706 116.898 114.554 -0.604 0.000 2.824 47 T HA 0.663 5.013 4.350 0.000 0.000 0.282 47 T C -0.870 173.348 174.700 -0.804 0.000 0.993 47 T CA 0.033 61.861 62.100 -0.454 0.000 0.967 47 T CB 0.545 69.252 68.868 -0.269 0.000 0.960 47 T HN 0.395 nan 8.240 nan 0.000 0.441 48 F N 1.393 121.357 119.950 0.024 0.000 2.620 48 F HA 0.639 5.167 4.527 0.000 0.000 0.320 48 F C 0.163 175.975 175.800 0.019 0.000 1.069 48 F CA -1.110 56.909 58.000 0.031 0.000 0.953 48 F CB 2.016 41.060 39.000 0.072 0.000 1.322 48 F HN 0.517 nan 8.300 nan 0.000 0.479 49 Q N -0.201 119.737 119.800 0.230 0.000 2.528 49 Q HA 0.859 5.199 4.340 0.000 0.000 0.289 49 Q C -2.161 173.923 176.000 0.140 0.000 1.091 49 Q CA -1.126 54.752 55.803 0.126 0.000 0.797 49 Q CB 2.570 31.356 28.738 0.081 0.000 1.466 49 Q HN 0.429 nan 8.270 nan 0.000 0.436 50 V N 1.634 121.602 119.914 0.089 0.000 2.384 50 V HA 0.245 4.365 4.120 0.000 0.000 0.287 50 V C -0.310 175.828 176.094 0.074 0.000 1.020 50 V CA -0.660 61.694 62.300 0.090 0.000 0.850 50 V CB 1.331 33.191 31.823 0.062 0.000 0.987 50 V HN 0.777 nan 8.190 nan 0.000 0.436 51 E N 2.405 122.664 120.200 0.098 0.000 2.436 51 E HA 0.154 4.504 4.350 0.000 0.000 0.262 51 E C -0.467 176.169 176.600 0.060 0.000 1.063 51 E CA -0.258 56.198 56.400 0.093 0.000 0.944 51 E CB 0.977 30.760 29.700 0.139 0.000 0.950 51 E HN 0.464 nan 8.360 nan 0.000 0.444 52 V N 4.441 124.394 119.914 0.065 0.000 2.637 52 V HA 0.079 4.199 4.120 0.000 0.000 0.296 52 V C -1.732 174.415 176.094 0.088 0.000 1.046 52 V CA -1.194 61.136 62.300 0.049 0.000 1.066 52 V CB 0.599 32.446 31.823 0.040 0.000 0.968 52 V HN 0.647 nan 8.190 nan 0.000 0.483 53 P HA 0.170 nan 4.420 nan 0.000 0.263 53 P C 0.279 177.678 177.300 0.165 0.000 1.601 53 P CA 0.165 63.301 63.100 0.060 0.000 1.161 53 P CB 0.433 32.109 31.700 -0.039 0.000 1.730 54 G N 1.990 110.950 108.800 0.267 0.000 2.634 54 G HA2 0.123 4.083 3.960 0.000 0.000 0.255 54 G HA3 0.123 4.083 3.960 0.000 0.000 0.255 54 G C 0.468 175.430 174.900 0.104 0.000 1.205 54 G CA -0.508 44.662 45.100 0.117 0.000 0.884 54 G HN 0.348 nan 8.290 nan 0.000 0.549 55 S N -0.131 115.593 115.700 0.041 0.000 2.930 55 S HA 0.071 4.541 4.470 0.000 0.000 0.257 55 S C 1.185 175.785 174.600 0.001 0.000 1.208 55 S CA 0.185 58.402 58.200 0.029 0.000 1.233 55 S CB -0.091 63.118 63.200 0.016 0.000 0.900 55 S HN 0.704 nan 8.310 nan 0.000 0.472 56 Q N -0.995 118.789 119.800 -0.026 0.000 2.288 56 Q HA 0.263 4.603 4.340 0.000 0.000 0.256 56 Q C -0.136 175.801 176.000 -0.103 0.000 0.835 56 Q CA -0.024 55.723 55.803 -0.094 0.000 0.958 56 Q CB -0.216 28.418 28.738 -0.173 0.000 1.125 56 Q HN 0.497 nan 8.270 nan 0.000 0.513 57 H N 0.628 119.687 119.070 -0.019 0.000 2.764 57 H HA 0.206 4.763 4.556 0.000 0.000 0.341 57 H C -0.156 175.170 175.328 -0.004 0.000 1.072 57 H CA -0.454 55.585 56.048 -0.015 0.000 1.444 57 H CB 0.598 30.353 29.762 -0.011 0.000 1.458 57 H HN 0.090 nan 8.280 nan 0.000 0.572 58 I N 2.045 122.697 120.570 0.137 0.000 3.494 58 I HA -0.191 3.979 4.170 0.000 0.000 0.266 58 I C 1.667 177.828 176.117 0.074 0.000 1.264 58 I CA 0.373 61.721 61.300 0.081 0.000 1.230 58 I CB 0.394 38.436 38.000 0.070 0.000 1.420 58 I HN 0.714 nan 8.210 nan 0.000 0.675 59 D N 1.113 121.543 120.400 0.050 0.000 2.088 59 D HA -0.194 4.446 4.640 0.000 0.000 0.191 59 D C 2.035 178.355 176.300 0.033 0.000 0.992 59 D CA 2.264 56.286 54.000 0.037 0.000 0.831 59 D CB -0.490 40.328 40.800 0.029 0.000 0.973 59 D HN 0.702 nan 8.370 nan 0.000 0.447 60 S N 0.706 116.427 115.700 0.036 0.000 2.419 60 S HA -0.176 4.294 4.470 0.000 0.000 0.233 60 S C 1.918 176.535 174.600 0.028 0.000 1.016 60 S CA 0.779 58.999 58.200 0.033 0.000 0.974 60 S CB -0.211 63.013 63.200 0.041 0.000 0.786 60 S HN 0.126 nan 8.310 nan 0.000 0.492 61 Q N 1.679 121.503 119.800 0.040 0.000 2.050 61 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 61 Q C 2.184 178.133 176.000 -0.085 0.000 0.980 61 Q CA 1.457 57.269 55.803 0.016 0.000 0.840 61 Q CB -0.382 28.428 28.738 0.120 0.000 0.898 61 Q HN 0.664 nan 8.270 nan 0.000 0.424 62 K N 0.697 121.058 120.400 -0.066 0.000 2.063 62 K HA -0.170 4.150 4.320 0.000 0.000 0.208 62 K C 2.119 178.685 176.600 -0.056 0.000 1.048 62 K CA 1.337 57.571 56.287 -0.088 0.000 0.928 62 K CB -0.105 32.379 32.500 -0.027 0.000 0.713 62 K HN 0.073 nan 8.250 nan 0.000 0.442 63 K N 0.798 121.183 120.400 -0.024 0.000 2.103 63 K HA -0.069 4.251 4.320 0.000 0.000 0.204 63 K C 2.063 178.657 176.600 -0.011 0.000 1.052 63 K CA 1.169 57.449 56.287 -0.011 0.000 0.945 63 K CB -0.046 32.455 32.500 0.001 0.000 0.722 63 K HN 0.099 nan 8.250 nan 0.000 0.443 64 A N 1.366 124.179 122.820 -0.011 0.000 1.969 64 A HA -0.043 4.277 4.320 0.000 0.000 0.218 64 A C 2.031 179.608 177.584 -0.012 0.000 1.169 64 A CA 0.998 53.034 52.037 -0.002 0.000 0.635 64 A CB -0.414 18.594 19.000 0.012 0.000 0.810 64 A HN 0.342 nan 8.150 nan 0.000 0.445 65 I N -0.371 120.172 120.570 -0.044 0.000 2.252 65 I HA -0.182 3.988 4.170 0.000 0.000 0.245 65 I C 2.330 178.434 176.117 -0.021 0.000 1.102 65 I CA 1.037 62.306 61.300 -0.052 0.000 1.385 65 I CB -0.277 37.641 38.000 -0.138 0.000 1.064 65 I HN 0.275 nan 8.210 nan 0.000 0.414 66 E N 0.643 120.831 120.200 -0.020 0.000 2.072 66 E HA -0.233 4.118 4.350 0.000 0.000 0.191 66 E C 2.130 178.736 176.600 0.010 0.000 0.985 66 E CA 0.944 57.343 56.400 -0.002 0.000 0.801 66 E CB -0.384 29.314 29.700 -0.003 0.000 0.750 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.314 120.818 120.500 0.007 0.000 2.081 67 R HA -0.140 4.200 4.340 0.000 0.000 0.235 67 R C 2.326 178.638 176.300 0.019 0.000 1.131 67 R CA 1.693 57.800 56.100 0.011 0.000 0.960 67 R CB -0.218 30.087 30.300 0.009 0.000 0.856 67 R HN 0.059 nan 8.270 nan 0.000 0.436 68 M N 1.244 120.857 119.600 0.022 0.000 2.149 68 M HA -0.137 4.343 4.480 0.000 0.000 0.261 68 M C 1.649 177.982 176.300 0.056 0.000 1.064 68 M CA 1.828 57.148 55.300 0.034 0.000 1.102 68 M CB 0.002 32.622 32.600 0.035 0.000 1.369 68 M HN 0.042 nan 8.290 nan 0.000 0.408 69 K N -0.324 120.112 120.400 0.060 0.000 2.097 69 K HA -0.144 4.177 4.320 0.000 0.000 0.205 69 K C 1.578 178.231 176.600 0.088 0.000 1.050 69 K CA 1.458 57.806 56.287 0.101 0.000 0.938 69 K CB -0.307 32.247 32.500 0.090 0.000 0.718 69 K HN 0.365 nan 8.250 nan 0.000 0.442 70 D N 0.153 120.579 120.400 0.044 0.000 2.117 70 D HA -0.111 4.529 4.640 0.000 0.000 0.197 70 D C 1.836 178.136 176.300 -0.000 0.000 0.987 70 D CA 1.286 55.294 54.000 0.013 0.000 0.829 70 D CB -0.401 40.403 40.800 0.008 0.000 0.961 70 D HN 0.099 nan 8.370 nan 0.000 0.460 71 T N 1.048 115.612 114.554 0.016 0.000 2.746 71 T HA -0.066 4.284 4.350 0.000 0.000 0.267 71 T C 2.173 176.887 174.700 0.023 0.000 1.039 71 T CA 0.585 62.694 62.100 0.016 0.000 1.142 71 T CB -0.236 68.645 68.868 0.022 0.000 0.866 71 T HN 0.125 nan 8.240 nan 0.000 0.444 72 L N 0.371 121.627 121.223 0.056 0.000 2.056 72 L HA -0.049 4.292 4.340 0.000 0.000 0.207 72 L C 2.875 179.731 176.870 -0.022 0.000 1.078 72 L CA 1.305 56.201 54.840 0.092 0.000 0.749 72 L CB -0.517 41.664 42.059 0.204 0.000 0.901 72 L HN 0.173 nan 8.230 nan 0.000 0.433 73 R N 0.444 120.831 120.500 -0.188 0.000 2.070 73 R HA -0.212 4.129 4.340 0.000 0.000 0.233 73 R C 2.325 178.489 176.300 -0.227 0.000 1.137 73 R CA 1.771 57.551 56.100 -0.533 0.000 0.945 73 R CB -0.283 29.736 30.300 -0.469 0.000 0.845 73 R HN 0.173 nan 8.270 nan 0.000 0.430 74 I N 1.007 121.505 120.570 -0.120 0.000 2.315 74 I HA -0.124 4.047 4.170 0.000 0.000 0.248 74 I C 2.048 178.131 176.117 -0.056 0.000 1.117 74 I CA 1.460 62.713 61.300 -0.077 0.000 1.404 74 I CB -0.302 37.667 38.000 -0.051 0.000 1.071 74 I HN 0.297 nan 8.210 nan 0.000 0.419 75 A N -0.464 122.343 122.820 -0.022 0.000 1.902 75 A HA -0.276 4.044 4.320 0.000 0.000 0.217 75 A C 2.371 179.954 177.584 -0.002 0.000 1.181 75 A CA 1.913 53.953 52.037 0.006 0.000 0.623 75 A CB -1.266 17.763 19.000 0.049 0.000 0.818 75 A HN 0.602 nan 8.150 nan 0.000 0.443 76 Y N 0.624 120.863 120.300 -0.100 0.000 2.133 76 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 76 Y C 1.915 177.753 175.900 -0.105 0.000 1.134 76 Y CA 1.872 59.908 58.100 -0.107 0.000 1.133 76 Y CB -0.413 37.952 38.460 -0.158 0.000 0.987 76 Y HN 0.191 nan 8.280 nan 0.000 0.502 77 L N -0.189 120.851 121.223 -0.304 0.000 2.131 77 L HA -0.180 4.160 4.340 0.000 0.000 0.210 77 L C 2.226 178.942 176.870 -0.257 0.000 1.092 77 L CA 1.878 56.523 54.840 -0.324 0.000 0.759 77 L CB -0.936 41.039 42.059 -0.140 0.000 0.903 77 L HN 0.416 nan 8.230 nan 0.000 0.435 78 T N -4.548 109.899 114.554 -0.178 0.000 3.107 78 T HA 0.073 4.423 4.350 0.000 0.000 0.249 78 T C 0.627 175.256 174.700 -0.118 0.000 1.096 78 T CA -0.137 61.890 62.100 -0.122 0.000 1.012 78 T CB -0.002 68.822 68.868 -0.073 0.000 0.977 78 T HN 0.360 nan 8.240 nan 0.000 0.527 79 E N 0.323 120.424 120.200 -0.165 0.000 2.513 79 E HA -0.153 4.197 4.350 0.000 0.000 0.257 79 E C 0.133 176.715 176.600 -0.030 0.000 1.098 79 E CA 0.035 56.368 56.400 -0.111 0.000 0.752 79 E CB -1.961 27.676 29.700 -0.104 0.000 1.324 79 E HN 0.831 nan 8.360 nan 0.000 0.403 80 A N 1.523 124.334 122.820 -0.015 0.000 2.450 80 A HA 0.233 4.553 4.320 0.000 0.000 0.255 80 A C 0.443 178.063 177.584 0.061 0.000 1.096 80 A CA 0.048 52.096 52.037 0.018 0.000 0.778 80 A CB 0.539 19.549 19.000 0.016 0.000 1.031 80 A HN 0.235 nan 8.150 nan 0.000 0.494 81 K N 2.678 123.114 120.400 0.059 0.000 2.379 81 K HA 0.339 4.659 4.320 0.000 0.000 0.284 81 K C -0.814 175.840 176.600 0.091 0.000 1.044 81 K CA -0.192 56.146 56.287 0.085 0.000 0.974 81 K CB 0.372 32.904 32.500 0.054 0.000 0.962 81 K HN 0.409 nan 8.250 nan 0.000 0.474 82 V N 4.984 124.982 119.914 0.141 0.000 2.407 82 V HA 0.043 4.163 4.120 0.000 0.000 0.278 82 V C 1.200 177.301 176.094 0.013 0.000 1.037 82 V CA -0.229 62.135 62.300 0.106 0.000 0.900 82 V CB 1.230 33.190 31.823 0.228 0.000 0.983 82 V HN 0.993 nan 8.190 nan 0.000 0.459 83 E N 4.360 124.552 120.200 -0.013 0.000 2.022 83 E HA 0.076 4.426 4.350 0.000 0.000 0.190 83 E C 0.292 176.845 176.600 -0.077 0.000 0.973 83 E CA 0.752 57.129 56.400 -0.038 0.000 0.816 83 E CB 0.423 30.107 29.700 -0.025 0.000 0.781 83 E HN 0.643 nan 8.360 nan 0.000 0.456 84 K N -0.159 120.193 120.400 -0.080 0.000 2.444 84 K HA 0.547 4.868 4.320 0.000 0.000 0.252 84 K C -1.188 175.332 176.600 -0.134 0.000 0.993 84 K CA -0.630 55.595 56.287 -0.103 0.000 0.847 84 K CB 2.300 34.756 32.500 -0.073 0.000 1.340 84 K HN 0.021 nan 8.250 nan 0.000 0.446 85 L N 1.029 122.147 121.223 -0.175 0.000 2.408 85 L HA 0.467 4.807 4.340 0.000 0.000 0.268 85 L C -1.088 175.675 176.870 -0.178 0.000 0.986 85 L CA -1.031 53.662 54.840 -0.245 0.000 0.820 85 L CB 2.064 43.811 42.059 -0.520 0.000 1.303 85 L HN 0.706 nan 8.230 nan 0.000 0.411 86 c N 4.994 123.479 118.600 -0.192 0.000 2.273 86 c HA 0.814 5.384 4.570 0.000 0.000 0.328 86 c C -0.003 173.920 174.090 -0.278 0.000 1.275 86 c CA -0.392 55.817 56.329 -0.200 0.000 1.704 86 c CB 0.191 42.560 42.510 -0.235 0.000 2.326 86 c HN 0.601 nan 8.230 nan 0.000 0.517 87 V N 4.150 123.943 119.914 -0.202 0.000 2.962 87 V HA 0.694 4.814 4.120 0.000 0.000 0.313 87 V C -0.922 175.056 176.094 -0.193 0.000 1.099 87 V CA -0.850 61.354 62.300 -0.160 0.000 0.971 87 V CB 1.765 33.647 31.823 0.098 0.000 1.028 87 V HN 0.915 nan 8.190 nan 0.000 0.430 88 W N 3.902 125.206 121.300 0.006 0.000 2.387 88 W HA 0.317 4.977 4.660 0.000 0.000 0.310 88 W C 0.733 177.198 176.519 -0.092 0.000 1.181 88 W CA -0.193 57.138 57.345 -0.023 0.000 1.333 88 W CB 1.217 30.684 29.460 0.011 0.000 1.286 88 W HN 1.031 nan 8.180 nan 0.000 0.455 89 N N 1.588 120.255 118.700 -0.055 0.000 2.449 89 N HA -0.171 4.570 4.740 0.000 0.000 0.191 89 N C 0.407 175.888 175.510 -0.048 0.000 1.161 89 N CA 0.292 53.099 53.050 -0.406 0.000 0.863 89 N CB -0.518 37.694 38.487 -0.458 0.000 0.980 89 N HN 0.344 nan 8.380 nan 0.000 0.458 90 N N -0.766 117.988 118.700 0.089 0.000 2.327 90 N HA 0.089 4.829 4.740 0.000 0.000 0.231 90 N C -0.554 175.035 175.510 0.131 0.000 1.130 90 N CA -0.133 52.980 53.050 0.104 0.000 0.845 90 N CB 0.394 38.930 38.487 0.081 0.000 1.073 90 N HN 0.021 nan 8.380 nan 0.000 0.496 91 K N 0.114 120.636 120.400 0.204 0.000 2.482 91 K HA 0.458 4.779 4.320 0.000 0.000 0.257 91 K C -1.517 175.221 176.600 0.230 0.000 0.969 91 K CA -0.372 56.026 56.287 0.184 0.000 0.842 91 K CB 1.984 34.593 32.500 0.182 0.000 1.359 91 K HN -0.023 nan 8.250 nan 0.000 0.441 92 T N 3.108 117.731 114.554 0.116 0.000 2.890 92 T HA 0.467 4.817 4.350 0.000 0.000 0.295 92 T C -2.489 172.213 174.700 0.003 0.000 0.993 92 T CA -1.327 60.794 62.100 0.036 0.000 0.979 92 T CB 1.250 70.121 68.868 0.006 0.000 0.967 92 T HN 0.388 nan 8.240 nan 0.000 0.441 93 P HA 0.207 nan 4.420 nan 0.000 0.271 93 P C -0.120 177.215 177.300 0.059 0.000 1.233 93 P CA -0.503 62.541 63.100 -0.094 0.000 0.789 93 P CB 0.350 31.991 31.700 -0.099 0.000 0.951 94 H N -0.190 118.908 119.070 0.046 0.000 3.001 94 H HA 0.256 4.812 4.556 0.000 0.000 0.334 94 H C 0.406 175.882 175.328 0.248 0.000 1.034 94 H CA -0.225 55.928 56.048 0.176 0.000 1.420 94 H CB -0.180 29.726 29.762 0.240 0.000 1.405 94 H HN 0.400 nan 8.280 nan 0.000 0.593 95 A N 4.937 127.995 122.820 0.396 0.000 2.328 95 A HA 0.333 4.653 4.320 0.000 0.000 0.284 95 A C 0.531 178.314 177.584 0.332 0.000 1.160 95 A CA -0.655 51.598 52.037 0.360 0.000 0.818 95 A CB -0.009 19.217 19.000 0.377 0.000 1.087 95 A HN 0.708 nan 8.150 nan 0.000 0.504 96 I N 2.344 123.047 120.570 0.222 0.000 2.556 96 I HA 0.145 4.315 4.170 0.000 0.000 0.284 96 I C 1.277 177.392 176.117 -0.005 0.000 1.114 96 I CA 0.223 61.556 61.300 0.055 0.000 1.418 96 I CB 1.371 39.396 38.000 0.041 0.000 1.394 96 I HN 0.805 nan 8.210 nan 0.000 0.552 97 A N 5.433 128.065 122.820 -0.314 0.000 2.013 97 A HA 0.704 5.024 4.320 0.000 0.000 0.204 97 A C 0.753 178.161 177.584 -0.295 0.000 1.262 97 A CA 0.643 52.353 52.037 -0.544 0.000 0.800 97 A CB 0.329 18.499 19.000 -1.383 0.000 0.909 97 A HN 0.743 nan 8.150 nan 0.000 0.472 98 A N -0.879 121.790 122.820 -0.251 0.000 2.594 98 A HA 0.696 5.016 4.320 0.000 0.000 0.295 98 A C -1.317 176.192 177.584 -0.125 0.000 1.071 98 A CA -0.260 51.685 52.037 -0.152 0.000 0.685 98 A CB 0.886 19.799 19.000 -0.146 0.000 1.285 98 A HN 0.668 nan 8.150 nan 0.000 0.405 99 I N 1.269 121.793 120.570 -0.077 0.000 2.619 99 I HA 0.639 4.809 4.170 0.000 0.000 0.292 99 I C -0.415 175.678 176.117 -0.039 0.000 1.100 99 I CA -0.355 60.908 61.300 -0.062 0.000 1.043 99 I CB 2.259 40.242 38.000 -0.028 0.000 1.239 99 I HN 0.861 nan 8.210 nan 0.000 0.420 100 S N 7.485 123.162 115.700 -0.039 0.000 2.503 100 S HA 0.754 5.224 4.470 0.000 0.000 0.301 100 S C -0.800 173.793 174.600 -0.011 0.000 1.087 100 S CA -0.861 57.325 58.200 -0.024 0.000 1.042 100 S CB 1.973 65.155 63.200 -0.030 0.000 1.043 100 S HN 0.628 nan 8.310 nan 0.000 0.489 101 M N 2.228 121.827 119.600 -0.001 0.000 2.326 101 M HA 0.735 5.215 4.480 0.000 0.000 0.306 101 M C -0.777 175.525 176.300 0.005 0.000 1.054 101 M CA -0.583 54.723 55.300 0.010 0.000 0.922 101 M CB 2.360 34.971 32.600 0.018 0.000 1.632 101 M HN 0.989 nan 8.290 nan 0.000 0.436 102 A N 2.732 125.556 122.820 0.006 0.000 2.574 102 A HA 0.747 5.067 4.320 0.000 0.000 0.297 102 A C -1.211 176.377 177.584 0.007 0.000 1.062 102 A CA -0.964 51.075 52.037 0.003 0.000 0.686 102 A CB 1.289 20.288 19.000 -0.002 0.000 1.285 102 A HN 0.912 nan 8.150 nan 0.000 0.403 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667