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 3lgj_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMLNKVMLI GYLGDDPESK TMTSGAEVVN FRMATFEXXX XXXXXXXXEK DATA SEQUENCE TEWHSVVVFN PHFAKIALQY LHKGSKVYIE GKLQTRKWQD XXXXXXYTTE DATA SEQUENCE IVLPQYKGEL HLLD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.902 174.900 0.004 0.000 0.946 -1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 0 S N -1.193 114.509 115.700 0.004 0.000 2.568 0 S HA 0.646 5.117 4.470 0.002 0.000 0.282 0 S C -0.089 174.514 174.600 0.005 0.000 1.338 0 S CA 0.369 58.571 58.200 0.004 0.000 1.045 0 S CB 1.346 64.549 63.200 0.004 0.000 0.873 0 S HN 0.964 nan 8.310 nan 0.000 0.516 1 M N 1.876 121.479 119.600 0.006 0.000 2.490 1 M HA 0.709 5.190 4.480 0.002 0.000 0.286 1 M C -2.245 174.060 176.300 0.008 0.000 1.185 1 M CA -0.498 54.806 55.300 0.007 0.000 0.912 1 M CB 2.164 34.769 32.600 0.007 0.000 1.744 1 M HN 0.855 nan 8.290 nan 0.000 0.494 2 L N 3.550 124.777 121.223 0.007 0.000 2.611 2 L HA 0.680 5.021 4.340 0.002 0.000 0.260 2 L C -2.090 174.784 176.870 0.006 0.000 0.924 2 L CA -0.125 54.719 54.840 0.007 0.000 0.901 2 L CB 2.067 44.129 42.059 0.006 0.000 1.369 2 L HN 0.764 nan 8.230 nan 0.000 0.415 3 N N 4.382 123.086 118.700 0.006 0.000 2.607 3 N HA 0.420 5.161 4.740 0.002 0.000 0.271 3 N C -1.859 173.651 175.510 0.000 0.000 1.142 3 N CA -0.350 52.702 53.050 0.005 0.000 0.810 3 N CB 1.172 39.664 38.487 0.008 0.000 1.306 3 N HN 0.691 nan 8.380 nan 0.000 0.536 4 K N 2.679 123.075 120.400 -0.007 0.000 2.513 4 K HA 0.505 4.826 4.320 0.002 0.000 0.251 4 K C -1.653 174.927 176.600 -0.033 0.000 0.939 4 K CA -0.589 55.688 56.287 -0.016 0.000 0.793 4 K CB 1.713 34.207 32.500 -0.009 0.000 1.241 4 K HN 0.127 nan 8.250 nan 0.000 0.431 5 V N 4.769 124.648 119.914 -0.058 0.000 2.604 5 V HA 0.530 4.651 4.120 0.002 0.000 0.305 5 V C -0.470 175.537 176.094 -0.145 0.000 1.043 5 V CA -0.793 61.452 62.300 -0.091 0.000 0.888 5 V CB 1.745 33.509 31.823 -0.099 0.000 0.995 5 V HN 0.812 nan 8.190 nan 0.000 0.429 6 M N 5.625 125.130 119.600 -0.158 0.000 2.253 6 M HA 0.652 5.134 4.480 0.002 0.000 0.314 6 M C -1.384 174.759 176.300 -0.262 0.000 1.019 6 M CA -0.218 54.947 55.300 -0.225 0.000 0.932 6 M CB 2.012 34.570 32.600 -0.071 0.000 1.606 6 M HN 0.414 nan 8.290 nan 0.000 0.430 7 L N 4.664 125.653 121.223 -0.391 0.000 2.410 7 L HA 0.675 5.016 4.340 0.002 0.000 0.270 7 L C -1.134 175.579 176.870 -0.262 0.000 0.983 7 L CA -0.613 54.033 54.840 -0.323 0.000 0.822 7 L CB 2.440 44.286 42.059 -0.355 0.000 1.285 7 L HN 0.687 nan 8.230 nan 0.000 0.409 8 I N 2.121 122.591 120.570 -0.166 0.000 2.410 8 I HA 0.770 4.941 4.170 0.002 0.000 0.286 8 I C 0.277 176.249 176.117 -0.241 0.000 1.009 8 I CA -0.107 61.112 61.300 -0.135 0.000 1.111 8 I CB 1.877 39.843 38.000 -0.056 0.000 1.262 8 I HN 0.764 nan 8.210 nan 0.000 0.443 9 G N 4.683 113.306 108.800 -0.296 0.000 2.490 9 G HA2 0.478 4.439 3.960 0.002 0.000 0.308 9 G HA3 0.478 4.439 3.960 0.002 0.000 0.308 9 G C -2.180 172.468 174.900 -0.419 0.000 1.286 9 G CA -0.450 44.438 45.100 -0.353 0.000 0.825 9 G HN 0.267 nan 8.290 nan 0.000 0.479 10 Y N -0.492 119.794 120.300 -0.023 0.000 2.364 10 Y HA 0.603 5.154 4.550 0.002 0.000 0.340 10 Y C 0.281 176.258 175.900 0.129 0.000 0.975 10 Y CA -0.781 57.349 58.100 0.051 0.000 1.089 10 Y CB 1.982 40.500 38.460 0.097 0.000 1.192 10 Y HN 0.346 nan 8.280 nan 0.000 0.454 11 L N 2.215 123.569 121.223 0.219 0.000 2.485 11 L HA 0.136 4.478 4.340 0.002 0.000 0.275 11 L C 1.449 178.530 176.870 0.352 0.000 1.207 11 L CA 0.937 55.908 54.840 0.218 0.000 0.855 11 L CB 0.548 42.602 42.059 -0.009 0.000 1.114 11 L HN 1.004 nan 8.230 nan 0.000 0.485 12 G N 0.760 109.828 108.800 0.446 0.000 2.939 12 G HA2 0.206 4.167 3.960 0.002 0.000 0.210 12 G HA3 0.206 4.167 3.960 0.002 0.000 0.210 12 G C -0.486 174.493 174.900 0.130 0.000 1.160 12 G CA 0.402 45.715 45.100 0.355 0.000 0.770 12 G HN 0.768 nan 8.290 nan 0.000 0.543 13 D N -1.259 119.218 120.400 0.128 0.000 2.683 13 D HA 0.215 4.856 4.640 0.002 0.000 0.246 13 D C -1.711 174.634 176.300 0.074 0.000 1.238 13 D CA -0.893 53.153 54.000 0.077 0.000 0.759 13 D CB 0.314 41.138 40.800 0.040 0.000 1.349 13 D HN -0.238 nan 8.370 nan 0.000 0.426 14 D N 0.759 121.196 120.400 0.062 0.000 2.449 14 D HA 0.207 4.848 4.640 0.002 0.000 0.236 14 D C -1.903 174.424 176.300 0.046 0.000 1.149 14 D CA -0.555 53.472 54.000 0.046 0.000 0.878 14 D CB 0.096 40.938 40.800 0.070 0.000 1.198 14 D HN 0.168 nan 8.370 nan 0.000 0.446 15 P HA 0.100 nan 4.420 nan 0.000 0.271 15 P C -0.521 176.824 177.300 0.073 0.000 1.218 15 P CA -0.109 63.056 63.100 0.108 0.000 0.780 15 P CB 0.602 32.359 31.700 0.094 0.000 0.901 16 E N 0.969 121.220 120.200 0.084 0.000 2.187 16 E HA 0.400 4.751 4.350 0.002 0.000 0.268 16 E C -1.031 175.576 176.600 0.011 0.000 0.896 16 E CA -0.755 55.665 56.400 0.033 0.000 0.766 16 E CB 1.126 30.839 29.700 0.023 0.000 1.142 16 E HN 0.171 nan 8.360 nan 0.000 0.408 17 S N 2.483 118.182 115.700 -0.002 0.000 2.457 17 S HA 0.645 5.116 4.470 0.002 0.000 0.289 17 S C -0.801 173.787 174.600 -0.021 0.000 1.163 17 S CA -0.307 57.883 58.200 -0.016 0.000 1.078 17 S CB 0.374 63.566 63.200 -0.013 0.000 0.987 17 S HN 0.554 nan 8.310 nan 0.000 0.482 18 K N 2.461 122.840 120.400 -0.034 0.000 2.316 18 K HA 0.682 5.004 4.320 0.002 0.000 0.251 18 K C -0.362 176.226 176.600 -0.020 0.000 0.934 18 K CA -0.818 55.453 56.287 -0.027 0.000 0.802 18 K CB 1.145 33.625 32.500 -0.033 0.000 1.171 18 K HN 0.634 nan 8.250 nan 0.000 0.426 19 T N 4.212 118.762 114.554 -0.007 0.000 2.744 19 T HA 0.404 4.756 4.350 0.002 0.000 0.291 19 T C 0.473 175.180 174.700 0.013 0.000 0.957 19 T CA -0.690 61.412 62.100 0.004 0.000 1.002 19 T CB 0.301 69.172 68.868 0.005 0.000 0.919 19 T HN 0.567 nan 8.240 nan 0.000 0.468 20 M N 2.254 121.871 119.600 0.029 0.000 2.055 20 M HA 0.190 4.671 4.480 0.002 0.000 0.279 20 M C 2.224 178.543 176.300 0.032 0.000 1.236 20 M CA -0.267 55.059 55.300 0.042 0.000 1.074 20 M CB -0.471 32.180 32.600 0.084 0.000 1.394 20 M HN 0.759 nan 8.290 nan 0.000 0.492 21 T N -1.318 113.255 114.554 0.031 0.000 2.737 21 T HA -0.150 4.201 4.350 0.002 0.000 0.269 21 T C 1.592 176.305 174.700 0.021 0.000 1.040 21 T CA 1.890 64.002 62.100 0.021 0.000 1.142 21 T CB -0.833 68.045 68.868 0.018 0.000 0.861 21 T HN 0.731 nan 8.240 nan 0.000 0.456 22 S N 1.165 116.882 115.700 0.028 0.000 2.507 22 S HA 0.240 4.712 4.470 0.002 0.000 0.235 22 S C 2.150 176.765 174.600 0.025 0.000 0.988 22 S CA 0.649 58.864 58.200 0.025 0.000 0.944 22 S CB -1.045 62.172 63.200 0.029 0.000 0.762 22 S HN 1.184 nan 8.310 nan 0.000 0.526 23 G N 0.978 109.794 108.800 0.026 0.000 2.184 23 G HA2 -0.197 3.765 3.960 0.002 0.000 0.264 23 G HA3 -0.197 3.765 3.960 0.002 0.000 0.264 23 G C 0.263 175.180 174.900 0.029 0.000 0.975 23 G CA 0.114 45.228 45.100 0.023 0.000 0.642 23 G HN 1.362 nan 8.290 nan 0.000 0.536 24 A N -0.022 122.823 122.820 0.042 0.000 2.440 24 A HA 0.668 4.989 4.320 0.002 0.000 0.251 24 A C 0.545 178.158 177.584 0.049 0.000 1.089 24 A CA 1.309 53.379 52.037 0.055 0.000 0.779 24 A CB 0.233 19.286 19.000 0.088 0.000 1.022 24 A HN 1.862 nan 8.150 nan 0.000 0.492 25 E N 1.434 121.654 120.200 0.033 0.000 2.167 25 E HA 0.523 4.874 4.350 0.002 0.000 0.284 25 E C -0.815 175.778 176.600 -0.011 0.000 1.016 25 E CA -0.578 55.827 56.400 0.009 0.000 0.817 25 E CB 1.020 30.722 29.700 0.003 0.000 1.080 25 E HN 0.823 nan 8.360 nan 0.000 0.397 26 V N 2.828 122.707 119.914 -0.058 0.000 2.495 26 V HA 0.460 4.581 4.120 0.002 0.000 0.298 26 V C -0.034 175.957 176.094 -0.172 0.000 1.031 26 V CA -0.907 61.283 62.300 -0.182 0.000 0.871 26 V CB 1.829 33.465 31.823 -0.312 0.000 0.988 26 V HN 0.681 nan 8.190 nan 0.000 0.432 27 V N 6.236 126.042 119.914 -0.179 0.000 2.407 27 V HA 0.449 4.571 4.120 0.002 0.000 0.278 27 V C 0.076 176.067 176.094 -0.172 0.000 1.037 27 V CA -0.572 61.669 62.300 -0.100 0.000 0.900 27 V CB 1.478 33.305 31.823 0.006 0.000 0.983 27 V HN 1.037 nan 8.190 nan 0.000 0.459 28 N N 4.630 123.263 118.700 -0.112 0.000 2.272 28 N HA 0.745 5.486 4.740 0.002 0.000 0.305 28 N C -1.198 174.314 175.510 0.003 0.000 1.103 28 N CA -0.434 52.508 53.050 -0.180 0.000 0.791 28 N CB 3.138 41.531 38.487 -0.157 0.000 1.356 28 N HN 0.504 nan 8.380 nan 0.000 0.486 29 F N -3.722 116.216 119.950 -0.020 0.000 2.713 29 F HA 0.773 5.302 4.527 0.002 0.000 0.311 29 F C -0.611 175.220 175.800 0.052 0.000 1.141 29 F CA -1.290 56.718 58.000 0.013 0.000 0.939 29 F CB 0.606 39.618 39.000 0.021 0.000 1.325 29 F HN 0.665 nan 8.300 nan 0.000 0.453 30 R N 2.032 122.757 120.500 0.376 0.000 2.460 30 R HA 0.918 5.259 4.340 0.002 0.000 0.303 30 R C -0.866 175.779 176.300 0.574 0.000 0.968 30 R CA -0.225 56.094 56.100 0.365 0.000 0.889 30 R CB 1.276 31.695 30.300 0.197 0.000 1.123 30 R HN 1.101 nan 8.270 nan 0.000 0.455 31 M N 0.737 120.689 119.600 0.586 0.000 2.644 31 M HA 0.899 5.381 4.480 0.002 0.000 0.304 31 M C -0.535 175.985 176.300 0.366 0.000 1.215 31 M CA -1.027 54.578 55.300 0.507 0.000 0.871 31 M CB 2.819 35.647 32.600 0.380 0.000 1.740 31 M HN 0.664 nan 8.290 nan 0.000 0.464 32 A N 1.569 124.406 122.820 0.030 0.000 2.330 32 A HA 0.856 5.177 4.320 0.002 0.000 0.327 32 A C -0.244 177.237 177.584 -0.171 0.000 1.155 32 A CA -0.442 51.322 52.037 -0.454 0.000 0.803 32 A CB 1.059 19.474 19.000 -0.975 0.000 1.208 32 A HN 0.949 nan 8.150 nan 0.000 0.477 33 T N -0.915 113.555 114.554 -0.140 0.000 2.930 33 T HA 0.899 5.251 4.350 0.002 0.000 0.290 33 T C -0.587 174.039 174.700 -0.122 0.000 1.052 33 T CA -0.620 61.340 62.100 -0.234 0.000 1.017 33 T CB 1.161 70.000 68.868 -0.049 0.000 1.137 33 T HN 1.343 nan 8.240 nan 0.000 0.511 34 F N -3.482 116.461 119.950 -0.013 0.000 2.744 34 F HA 0.800 5.329 4.527 0.002 0.000 0.311 34 F C 0.038 175.840 175.800 0.003 0.000 1.144 34 F CA -1.158 56.828 58.000 -0.023 0.000 0.938 34 F CB 0.046 39.019 39.000 -0.046 0.000 1.292 34 F HN 0.876 nan 8.300 nan 0.000 0.444 48 K N 1.415 121.826 120.400 0.019 0.000 2.439 48 K HA 0.614 4.936 4.320 0.002 0.000 0.260 48 K C -0.232 176.376 176.600 0.013 0.000 1.032 48 K CA -0.094 56.202 56.287 0.016 0.000 0.882 48 K CB 0.941 33.460 32.500 0.032 0.000 1.420 48 K HN 0.090 nan 8.250 nan 0.000 0.455 49 T N -0.314 114.234 114.554 -0.011 0.000 2.910 49 T HA 0.468 4.819 4.350 0.002 0.000 0.293 49 T C -0.308 174.293 174.700 -0.164 0.000 1.015 49 T CA -0.414 61.658 62.100 -0.045 0.000 1.094 49 T CB 0.724 69.539 68.868 -0.088 0.000 0.968 49 T HN 0.436 nan 8.240 nan 0.000 0.521 50 E N 2.303 122.373 120.200 -0.216 0.000 2.156 50 E HA 0.245 4.596 4.350 0.002 0.000 0.279 50 E C -1.203 175.030 176.600 -0.612 0.000 0.965 50 E CA -0.323 55.892 56.400 -0.307 0.000 0.789 50 E CB 1.097 30.677 29.700 -0.200 0.000 1.098 50 E HN 0.737 nan 8.360 nan 0.000 0.397 51 W N 2.954 124.063 121.300 -0.320 0.000 2.391 51 W HA 0.235 4.897 4.660 0.003 0.000 0.311 51 W C 0.555 176.812 176.519 -0.437 0.000 1.087 51 W CA -0.515 56.673 57.345 -0.261 0.000 1.209 51 W CB 0.880 30.294 29.460 -0.076 0.000 1.273 51 W HN 0.295 nan 8.180 nan 0.000 0.482 52 H N 1.623 120.856 119.070 0.273 0.000 2.469 52 H HA 0.288 4.846 4.556 0.003 0.000 0.342 52 H C -0.517 174.897 175.328 0.144 0.000 1.115 52 H CA -0.776 55.361 56.048 0.149 0.000 1.204 52 H CB 2.156 31.957 29.762 0.066 0.000 1.492 52 H HN 0.194 nan 8.280 nan 0.000 0.499 53 S N 2.810 118.609 115.700 0.164 0.000 2.410 53 S HA 0.330 4.802 4.470 0.002 0.000 0.304 53 S C -0.276 174.298 174.600 -0.044 0.000 1.095 53 S CA -0.692 57.541 58.200 0.056 0.000 1.089 53 S CB -0.294 62.928 63.200 0.037 0.000 0.968 53 S HN 0.355 nan 8.310 nan 0.000 0.480 54 V N 5.793 125.585 119.914 -0.202 0.000 2.483 54 V HA 0.584 4.706 4.120 0.002 0.000 0.295 54 V C -0.333 175.474 176.094 -0.478 0.000 1.035 54 V CA -0.668 61.389 62.300 -0.405 0.000 0.896 54 V CB 1.716 33.081 31.823 -0.762 0.000 0.986 54 V HN 0.668 nan 8.190 nan 0.000 0.447 55 V N 5.040 124.739 119.914 -0.358 0.000 2.443 55 V HA 0.410 4.531 4.120 0.002 0.000 0.293 55 V C -0.443 175.409 176.094 -0.402 0.000 1.021 55 V CA -0.522 61.540 62.300 -0.396 0.000 0.848 55 V CB 2.042 33.675 31.823 -0.316 0.000 0.998 55 V HN 0.622 nan 8.190 nan 0.000 0.424 56 V N 5.728 125.385 119.914 -0.427 0.000 2.313 56 V HA 0.383 4.504 4.120 0.002 0.000 0.278 56 V C 0.203 176.136 176.094 -0.269 0.000 1.017 56 V CA -0.034 62.135 62.300 -0.219 0.000 0.823 56 V CB 0.897 32.678 31.823 -0.070 0.000 1.010 56 V HN 0.805 nan 8.190 nan 0.000 0.443 57 F N 1.109 121.049 119.950 -0.016 0.000 2.582 57 F HA 0.182 4.710 4.527 0.002 0.000 0.290 57 F C 1.646 177.424 175.800 -0.037 0.000 1.115 57 F CA -0.056 57.921 58.000 -0.039 0.000 1.445 57 F CB 0.159 39.116 39.000 -0.071 0.000 1.126 57 F HN 0.482 nan 8.300 nan 0.000 0.574 58 N N 3.831 122.649 118.700 0.196 0.000 2.418 58 N HA -0.050 4.692 4.740 0.002 0.000 0.277 58 N C -1.725 173.846 175.510 0.102 0.000 1.317 58 N CA -0.802 52.331 53.050 0.138 0.000 0.922 58 N CB 0.826 39.484 38.487 0.286 0.000 1.194 58 N HN 0.008 nan 8.380 nan 0.000 0.485 59 P HA -0.174 nan 4.420 nan 0.000 0.218 59 P C 1.031 178.348 177.300 0.028 0.000 1.148 59 P CA 1.400 64.522 63.100 0.037 0.000 0.822 59 P CB 0.077 31.795 31.700 0.029 0.000 0.784 60 H N -0.682 118.317 119.070 -0.118 0.000 2.326 60 H HA -0.085 4.473 4.556 0.002 0.000 0.301 60 H C 1.604 176.805 175.328 -0.211 0.000 1.081 60 H CA 1.652 57.563 56.048 -0.228 0.000 1.334 60 H CB -0.718 28.796 29.762 -0.414 0.000 1.385 60 H HN -0.059 nan 8.280 nan 0.000 0.504 61 F N 0.275 120.238 119.950 0.021 0.000 2.367 61 F HA 0.153 4.681 4.527 0.002 0.000 0.298 61 F C 2.678 178.471 175.800 -0.011 0.000 1.094 61 F CA 0.759 58.746 58.000 -0.022 0.000 1.409 61 F CB -0.956 38.098 39.000 0.090 0.000 1.064 61 F HN 0.353 nan 8.300 nan 0.000 0.528 62 A N 0.774 123.680 122.820 0.144 0.000 1.865 62 A HA -0.219 4.102 4.320 0.002 0.000 0.217 62 A C 2.446 180.047 177.584 0.028 0.000 1.191 62 A CA 2.825 54.909 52.037 0.078 0.000 0.623 62 A CB -1.266 17.755 19.000 0.035 0.000 0.826 62 A HN 0.299 nan 8.150 nan 0.000 0.444 63 K N -0.101 120.286 120.400 -0.022 0.000 2.057 63 K HA -0.010 4.312 4.320 0.002 0.000 0.207 63 K C 1.885 178.452 176.600 -0.056 0.000 1.049 63 K CA 1.613 57.869 56.287 -0.051 0.000 0.931 63 K CB -1.108 31.355 32.500 -0.062 0.000 0.714 63 K HN 0.554 nan 8.250 nan 0.000 0.440 64 I N 0.681 121.222 120.570 -0.048 0.000 2.208 64 I HA -0.268 3.904 4.170 0.002 0.000 0.245 64 I C 2.999 179.168 176.117 0.087 0.000 1.097 64 I CA 1.258 62.600 61.300 0.071 0.000 1.363 64 I CB -0.227 37.810 38.000 0.062 0.000 1.051 64 I HN 0.429 nan 8.210 nan 0.000 0.413 65 A N 0.606 123.466 122.820 0.066 0.000 1.898 65 A HA -0.139 4.182 4.320 0.002 0.000 0.216 65 A C 2.288 179.828 177.584 -0.073 0.000 1.181 65 A CA 1.330 53.381 52.037 0.023 0.000 0.620 65 A CB -0.774 18.323 19.000 0.162 0.000 0.819 65 A HN 0.374 nan 8.150 nan 0.000 0.442 66 L N -0.986 120.201 121.223 -0.059 0.000 2.093 66 L HA -0.231 4.111 4.340 0.002 0.000 0.208 66 L C 2.870 179.627 176.870 -0.187 0.000 1.085 66 L CA 1.528 56.307 54.840 -0.101 0.000 0.755 66 L CB -0.449 41.572 42.059 -0.063 0.000 0.904 66 L HN 0.493 nan 8.230 nan 0.000 0.435 67 Q N -1.569 118.087 119.800 -0.241 0.000 2.137 67 Q HA -0.113 4.229 4.340 0.002 0.000 0.198 67 Q C 1.390 177.058 176.000 -0.553 0.000 0.960 67 Q CA 1.399 56.938 55.803 -0.440 0.000 0.847 67 Q CB 0.141 28.489 28.738 -0.651 0.000 0.915 67 Q HN 0.536 nan 8.270 nan 0.000 0.448 68 Y N -0.891 119.315 120.300 -0.157 0.000 2.430 68 Y HA 0.271 4.823 4.550 0.002 0.000 0.254 68 Y C 0.355 176.079 175.900 -0.293 0.000 1.088 68 Y CA -0.500 57.512 58.100 -0.147 0.000 1.267 68 Y CB 1.070 39.483 38.460 -0.078 0.000 1.204 68 Y HN -0.081 nan 8.280 nan 0.000 0.515 69 L N 1.398 122.431 121.223 -0.316 0.000 2.325 69 L HA 0.412 4.753 4.340 0.002 0.000 0.279 69 L C -0.350 176.132 176.870 -0.647 0.000 1.054 69 L CA -0.473 54.140 54.840 -0.378 0.000 0.804 69 L CB 0.970 42.816 42.059 -0.355 0.000 1.200 69 L HN 0.156 nan 8.230 nan 0.000 0.436 70 H N 0.561 119.599 119.070 -0.053 0.000 2.977 70 H HA 0.318 4.876 4.556 0.002 0.000 0.350 70 H C -0.260 175.063 175.328 -0.009 0.000 1.238 70 H CA -0.933 55.100 56.048 -0.025 0.000 1.124 70 H CB 1.341 31.105 29.762 0.003 0.000 1.866 70 H HN 0.490 nan 8.280 nan 0.000 0.550 71 K N 0.252 120.743 120.400 0.151 0.000 2.504 71 K HA 0.254 4.576 4.320 0.002 0.000 0.278 71 K C 1.230 177.915 176.600 0.143 0.000 1.025 71 K CA 0.760 57.120 56.287 0.123 0.000 1.093 71 K CB -1.233 31.328 32.500 0.101 0.000 0.873 71 K HN 1.037 nan 8.250 nan 0.000 0.483 72 G N 1.030 109.933 108.800 0.173 0.000 2.217 72 G HA2 -0.222 3.740 3.960 0.002 0.000 0.246 72 G HA3 -0.222 3.740 3.960 0.002 0.000 0.246 72 G C 0.678 175.741 174.900 0.271 0.000 0.990 72 G CA 0.402 45.629 45.100 0.212 0.000 0.627 72 G HN 1.240 nan 8.290 nan 0.000 0.522 73 S N 0.606 116.409 115.700 0.172 0.000 2.572 73 S HA 0.411 4.883 4.470 0.002 0.000 0.279 73 S C 0.436 175.076 174.600 0.067 0.000 1.341 73 S CA 0.103 58.375 58.200 0.120 0.000 1.043 73 S CB 1.495 64.713 63.200 0.030 0.000 0.887 73 S HN 0.518 nan 8.310 nan 0.000 0.516 74 K N 1.770 122.157 120.400 -0.022 0.000 2.201 74 K HA 0.566 4.887 4.320 0.002 0.000 0.278 74 K C -1.100 175.382 176.600 -0.197 0.000 1.027 74 K CA -0.383 55.708 56.287 -0.326 0.000 0.909 74 K CB 0.891 33.150 32.500 -0.401 0.000 1.062 74 K HN 0.375 nan 8.250 nan 0.000 0.465 75 V N 5.069 124.855 119.914 -0.213 0.000 2.971 75 V HA 0.356 4.477 4.120 0.002 0.000 0.309 75 V C -1.948 174.128 176.094 -0.031 0.000 1.130 75 V CA -0.818 61.430 62.300 -0.086 0.000 0.964 75 V CB 1.784 33.551 31.823 -0.094 0.000 1.029 75 V HN 0.785 nan 8.190 nan 0.000 0.427 76 Y N 6.649 126.906 120.300 -0.071 0.000 2.328 76 Y HA 0.735 5.286 4.550 0.003 0.000 0.337 76 Y C -0.697 175.168 175.900 -0.057 0.000 1.008 76 Y CA -0.717 57.340 58.100 -0.073 0.000 1.129 76 Y CB 1.172 39.592 38.460 -0.066 0.000 1.185 76 Y HN 0.513 nan 8.280 nan 0.000 0.476 77 I N 5.880 126.037 120.570 -0.690 0.000 2.509 77 I HA 0.336 4.508 4.170 0.002 0.000 0.293 77 I C -0.872 174.778 176.117 -0.778 0.000 1.020 77 I CA -0.875 60.100 61.300 -0.542 0.000 1.088 77 I CB 1.899 39.747 38.000 -0.254 0.000 1.267 77 I HN 0.720 nan 8.210 nan 0.000 0.430 78 E N 3.467 123.357 120.200 -0.516 0.000 2.244 78 E HA 0.658 5.009 4.350 0.002 0.000 0.260 78 E C -0.668 175.822 176.600 -0.182 0.000 0.884 78 E CA -0.371 55.828 56.400 -0.334 0.000 0.777 78 E CB 2.039 31.621 29.700 -0.197 0.000 1.197 78 E HN 0.882 nan 8.360 nan 0.000 0.416 79 G N 3.158 111.876 108.800 -0.137 0.000 2.976 79 G HA2 0.497 4.459 3.960 0.002 0.000 0.276 79 G HA3 0.497 4.459 3.960 0.002 0.000 0.276 79 G C -1.358 173.517 174.900 -0.041 0.000 1.207 79 G CA -0.789 44.270 45.100 -0.069 0.000 0.803 79 G HN 0.438 nan 8.290 nan 0.000 0.572 80 K N -0.992 119.400 120.400 -0.015 0.000 2.435 80 K HA 0.756 5.078 4.320 0.002 0.000 0.251 80 K C -1.626 174.976 176.600 0.003 0.000 0.954 80 K CA -0.911 55.374 56.287 -0.004 0.000 0.820 80 K CB 2.620 35.125 32.500 0.009 0.000 1.292 80 K HN 0.355 nan 8.250 nan 0.000 0.436 81 L N 1.811 123.038 121.223 0.006 0.000 2.305 81 L HA 0.267 4.608 4.340 0.002 0.000 0.281 81 L C -0.943 175.944 176.870 0.027 0.000 1.085 81 L CA 0.660 55.509 54.840 0.016 0.000 0.813 81 L CB 0.715 42.783 42.059 0.015 0.000 1.157 81 L HN 0.664 nan 8.230 nan 0.000 0.436 82 Q N 3.148 122.971 119.800 0.038 0.000 2.289 82 Q HA 0.475 4.817 4.340 0.002 0.000 0.270 82 Q C -1.290 174.743 176.000 0.056 0.000 1.038 82 Q CA -0.691 55.139 55.803 0.044 0.000 0.812 82 Q CB 2.339 31.106 28.738 0.048 0.000 1.300 82 Q HN 0.557 nan 8.270 nan 0.000 0.427 83 T N 2.554 117.147 114.554 0.064 0.000 2.807 83 T HA 0.598 4.950 4.350 0.002 0.000 0.279 83 T C -0.701 174.038 174.700 0.064 0.000 0.993 83 T CA -0.803 61.350 62.100 0.089 0.000 0.970 83 T CB 0.798 69.746 68.868 0.134 0.000 0.950 83 T HN 0.540 nan 8.240 nan 0.000 0.441 84 R N -0.497 120.026 120.500 0.039 0.000 2.621 84 R HA 0.791 5.132 4.340 0.002 0.000 0.292 84 R C -0.463 175.758 176.300 -0.131 0.000 0.969 84 R CA -1.177 54.906 56.100 -0.030 0.000 0.887 84 R CB 0.645 30.939 30.300 -0.010 0.000 1.180 84 R HN 0.525 nan 8.270 nan 0.000 0.450 85 K N 1.063 121.306 120.400 -0.261 0.000 2.401 85 K HA 0.393 4.715 4.320 0.002 0.000 0.278 85 K C -0.618 175.848 176.600 -0.224 0.000 1.018 85 K CA 0.515 56.539 56.287 -0.439 0.000 0.981 85 K CB 0.038 32.272 32.500 -0.444 0.000 0.933 85 K HN 0.687 nan 8.250 nan 0.000 0.477 86 W N -0.693 120.489 121.300 -0.196 0.000 2.915 86 W HA 0.662 5.323 4.660 0.002 0.000 0.337 86 W C 0.132 176.608 176.519 -0.073 0.000 1.102 86 W CA -0.270 57.019 57.345 -0.093 0.000 1.224 86 W CB -0.005 29.427 29.460 -0.046 0.000 1.416 86 W HN 1.314 nan 8.180 nan 0.000 0.503 87 Q N 0.482 120.254 119.800 -0.047 0.000 2.235 87 Q HA 0.663 5.004 4.340 0.002 0.000 0.250 87 Q C -0.412 175.583 176.000 -0.010 0.000 0.909 87 Q CA 0.342 56.128 55.803 -0.028 0.000 0.910 87 Q CB 0.825 29.548 28.738 -0.025 0.000 1.223 87 Q HN 2.022 nan 8.270 nan 0.000 0.432 96 T N 1.790 116.433 114.554 0.149 0.000 2.916 96 T HA 0.600 4.951 4.350 0.002 0.000 0.298 96 T C -0.746 174.010 174.700 0.093 0.000 1.031 96 T CA -0.847 61.312 62.100 0.098 0.000 0.993 96 T CB 1.888 70.789 68.868 0.055 0.000 1.045 96 T HN 0.489 nan 8.240 nan 0.000 0.454 97 T N 3.494 118.098 114.554 0.083 0.000 2.795 97 T HA 0.560 4.911 4.350 0.002 0.000 0.282 97 T C -0.286 174.452 174.700 0.062 0.000 0.980 97 T CA -0.682 61.463 62.100 0.075 0.000 1.012 97 T CB 1.152 70.065 68.868 0.074 0.000 0.936 97 T HN 0.540 nan 8.240 nan 0.000 0.457 98 E N 1.423 121.653 120.200 0.051 0.000 2.343 98 E HA 0.510 4.861 4.350 0.002 0.000 0.270 98 E C -1.066 175.547 176.600 0.023 0.000 0.895 98 E CA -0.913 55.506 56.400 0.032 0.000 0.767 98 E CB 1.763 31.474 29.700 0.019 0.000 1.248 98 E HN 0.336 nan 8.360 nan 0.000 0.440 99 I N 2.042 122.608 120.570 -0.006 0.000 2.297 99 I HA 0.172 4.344 4.170 0.002 0.000 0.291 99 I C -0.703 175.385 176.117 -0.048 0.000 1.033 99 I CA -0.352 60.928 61.300 -0.032 0.000 1.253 99 I CB 1.049 39.007 38.000 -0.069 0.000 1.396 99 I HN 0.171 nan 8.210 nan 0.000 0.476 100 V N 7.485 127.400 119.914 0.002 0.000 2.435 100 V HA 0.392 4.514 4.120 0.002 0.000 0.290 100 V C -0.184 175.948 176.094 0.063 0.000 1.030 100 V CA -0.725 61.612 62.300 0.063 0.000 0.881 100 V CB 1.743 33.663 31.823 0.161 0.000 0.983 100 V HN 0.327 nan 8.190 nan 0.000 0.445 101 L N 8.446 129.720 121.223 0.084 0.000 2.287 101 L HA 0.447 4.788 4.340 0.002 0.000 0.280 101 L C -2.088 174.917 176.870 0.226 0.000 1.055 101 L CA -1.333 53.574 54.840 0.111 0.000 0.863 101 L CB 0.907 43.013 42.059 0.080 0.000 1.245 101 L HN 0.434 nan 8.230 nan 0.000 0.432 102 P HA 0.034 nan 4.420 nan 0.000 0.273 102 P C 0.450 177.768 177.300 0.029 0.000 1.250 102 P CA -0.412 62.740 63.100 0.087 0.000 0.793 102 P CB 0.863 32.569 31.700 0.010 0.000 1.011 103 Q N 0.550 120.248 119.800 -0.169 0.000 2.182 103 Q HA -0.225 4.117 4.340 0.002 0.000 0.213 103 Q C 0.699 176.363 176.000 -0.561 0.000 1.000 103 Q CA 2.357 57.883 55.803 -0.462 0.000 0.889 103 Q CB -0.689 27.539 28.738 -0.850 0.000 0.932 103 Q HN 0.553 nan 8.270 nan 0.000 0.415 104 Y N -1.677 118.667 120.300 0.073 0.000 2.588 104 Y HA 0.442 4.994 4.550 0.003 0.000 0.247 104 Y C 0.172 176.128 175.900 0.094 0.000 1.157 104 Y CA -0.470 57.670 58.100 0.067 0.000 1.215 104 Y CB 0.743 39.223 38.460 0.033 0.000 1.245 104 Y HN -0.134 nan 8.280 nan 0.000 0.534 105 K N -0.672 119.853 120.400 0.208 0.000 2.047 105 K HA 0.749 5.071 4.320 0.002 0.000 0.244 105 K C 0.027 176.767 176.600 0.233 0.000 1.048 105 K CA -0.579 55.826 56.287 0.197 0.000 0.871 105 K CB 1.738 34.320 32.500 0.137 0.000 1.445 105 K HN 0.109 nan 8.250 nan 0.000 0.514 106 G N 0.826 109.721 108.800 0.160 0.000 2.757 106 G HA2 -0.088 3.873 3.960 0.002 0.000 0.638 106 G HA3 -0.088 3.873 3.960 0.002 0.000 0.638 106 G C -1.332 173.575 174.900 0.011 0.000 1.344 106 G CA -0.074 45.074 45.100 0.081 0.000 0.855 106 G HN 0.606 nan 8.290 nan 0.000 0.537 107 E N -1.422 118.602 120.200 -0.293 0.000 2.335 107 E HA 0.699 5.051 4.350 0.002 0.000 0.280 107 E C -1.402 174.750 176.600 -0.747 0.000 0.918 107 E CA -0.711 55.336 56.400 -0.588 0.000 0.765 107 E CB 1.546 31.197 29.700 -0.081 0.000 1.218 107 E HN 1.506 nan 8.360 nan 0.000 0.425 108 L N 4.197 124.734 121.223 -1.144 0.000 2.438 108 L HA 0.687 5.029 4.340 0.002 0.000 0.270 108 L C -1.796 175.044 176.870 -0.051 0.000 0.972 108 L CA -0.656 53.931 54.840 -0.423 0.000 0.831 108 L CB 1.597 43.485 42.059 -0.284 0.000 1.273 108 L HN 0.835 nan 8.230 nan 0.000 0.405 109 H N 3.799 122.884 119.070 0.025 0.000 2.667 109 H HA 0.547 5.104 4.556 0.002 0.000 0.353 109 H C -1.151 174.199 175.328 0.037 0.000 1.072 109 H CA -0.373 55.719 56.048 0.073 0.000 1.214 109 H CB 1.798 31.625 29.762 0.108 0.000 1.600 109 H HN 0.562 nan 8.280 nan 0.000 0.527 110 L N 5.842 126.992 121.223 -0.122 0.000 2.380 110 L HA 0.184 4.525 4.340 0.002 0.000 0.273 110 L C 0.461 177.329 176.870 -0.003 0.000 1.138 110 L CA -0.026 54.770 54.840 -0.073 0.000 0.832 110 L CB 0.757 42.728 42.059 -0.147 0.000 1.124 110 L HN 0.653 nan 8.230 nan 0.000 0.454 111 L N 0.463 121.688 121.223 0.003 0.000 2.966 111 L HA 0.233 4.574 4.340 0.002 0.000 0.262 111 L C 0.360 177.231 176.870 0.001 0.000 1.165 111 L CA -0.283 54.564 54.840 0.012 0.000 0.978 111 L CB 0.229 42.285 42.059 -0.007 0.000 1.337 111 L HN 0.608 nan 8.230 nan 0.000 0.563 112 D N 0.000 120.402 120.400 0.003 0.000 6.856 112 D HA 0.000 4.641 4.640 0.002 0.000 0.175 112 D CA 0.000 54.020 54.000 0.033 0.000 0.868 112 D CB 0.000 40.829 40.800 0.048 0.000 0.688 112 D HN 0.000 nan 8.370 nan 0.000 0.683