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 1dan_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPA 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 6 T HA 0.000 nan 4.350 nan 0.000 0.000 6 T C 0.000 174.722 174.700 0.036 0.000 0.000 6 T CA 0.000 62.113 62.100 0.021 0.000 0.000 6 T CB 0.000 68.874 68.868 0.010 0.000 0.000 7 V N -0.855 119.094 119.914 0.059 0.000 2.715 7 V HA 1.030 5.151 4.120 0.001 0.000 0.310 7 V C 0.208 176.374 176.094 0.120 0.000 1.054 7 V CA -1.236 61.121 62.300 0.095 0.000 0.928 7 V CB 1.360 33.266 31.823 0.138 0.000 1.007 7 V HN 1.353 nan 8.190 nan 0.000 0.437 8 A N 2.806 125.695 122.820 0.115 0.000 2.354 8 A HA 0.844 5.165 4.320 0.001 0.000 0.269 8 A C 0.720 178.405 177.584 0.168 0.000 1.109 8 A CA 0.063 52.160 52.037 0.099 0.000 0.800 8 A CB 0.439 19.469 19.000 0.051 0.000 1.045 8 A HN 2.168 nan 8.150 nan 0.000 0.489 9 A N 1.151 124.011 122.820 0.067 0.000 2.466 9 A HA 0.565 4.885 4.320 0.001 0.000 0.238 9 A C -0.152 177.470 177.584 0.063 0.000 1.074 9 A CA 0.449 52.472 52.037 -0.024 0.000 0.774 9 A CB -0.201 18.536 19.000 -0.439 0.000 1.015 9 A HN 1.699 nan 8.150 nan 0.000 0.498 10 Y N -2.284 118.031 120.300 0.025 0.000 2.655 10 Y HA 0.606 5.157 4.550 0.001 0.000 0.336 10 Y C -0.021 175.897 175.900 0.031 0.000 1.154 10 Y CA -1.653 56.453 58.100 0.010 0.000 1.055 10 Y CB 0.669 39.139 38.460 0.017 0.000 1.295 10 Y HN 0.626 nan 8.280 nan 0.000 0.465 11 N N -0.082 118.747 118.700 0.215 0.000 2.740 11 N HA -0.165 4.575 4.740 0.001 0.000 0.248 11 N C -1.492 174.031 175.510 0.021 0.000 1.062 11 N CA 0.592 53.712 53.050 0.115 0.000 0.704 11 N CB -1.202 37.367 38.487 0.137 0.000 0.968 11 N HN 0.676 nan 8.380 nan 0.000 0.547 12 L N 0.378 121.601 121.223 -0.001 0.000 2.462 12 L HA 0.182 4.522 4.340 0.001 0.000 0.272 12 L C 0.892 177.705 176.870 -0.094 0.000 1.166 12 L CA 1.032 55.831 54.840 -0.067 0.000 0.880 12 L CB 0.522 42.492 42.059 -0.149 0.000 1.142 12 L HN 0.109 nan 8.230 nan 0.000 0.473 13 T N 1.696 116.168 114.554 -0.137 0.000 2.893 13 T HA 0.400 4.751 4.350 0.001 0.000 0.293 13 T C -1.000 173.613 174.700 -0.146 0.000 1.027 13 T CA -0.533 61.518 62.100 -0.081 0.000 0.988 13 T CB 0.793 69.650 68.868 -0.018 0.000 1.043 13 T HN 0.292 nan 8.240 nan 0.000 0.461 14 W N 2.547 123.857 121.300 0.015 0.000 2.351 14 W HA 0.527 5.188 4.660 0.001 0.000 0.311 14 W C 0.381 176.893 176.519 -0.012 0.000 1.168 14 W CA -0.779 56.569 57.345 0.006 0.000 1.200 14 W CB 0.872 30.336 29.460 0.008 0.000 1.221 14 W HN 0.060 nan 8.180 nan 0.000 0.519 15 K N 3.056 123.577 120.400 0.202 0.000 2.425 15 K HA 0.441 4.761 4.320 0.001 0.000 0.259 15 K C -0.917 175.744 176.600 0.100 0.000 0.978 15 K CA -0.575 55.771 56.287 0.099 0.000 0.883 15 K CB 1.810 34.328 32.500 0.030 0.000 1.110 15 K HN 0.329 nan 8.250 nan 0.000 0.436 16 S N 1.558 117.294 115.700 0.060 0.000 2.571 16 S HA 0.623 5.093 4.470 0.001 0.000 0.284 16 S C -1.248 173.316 174.600 -0.061 0.000 1.128 16 S CA -0.337 57.868 58.200 0.008 0.000 0.970 16 S CB 1.094 64.287 63.200 -0.012 0.000 1.039 16 S HN 0.417 nan 8.310 nan 0.000 0.485 17 T N 4.518 119.029 114.554 -0.072 0.000 3.011 17 T HA 0.392 4.743 4.350 0.001 0.000 0.303 17 T C -0.491 174.146 174.700 -0.106 0.000 0.997 17 T CA -0.648 61.395 62.100 -0.097 0.000 1.007 17 T CB 1.007 69.845 68.868 -0.049 0.000 1.017 17 T HN 0.727 nan 8.240 nan 0.000 0.443 18 N N 1.779 120.363 118.700 -0.193 0.000 2.708 18 N HA -0.205 4.536 4.740 0.001 0.000 0.249 18 N C 0.128 175.656 175.510 0.030 0.000 1.097 18 N CA 1.011 53.986 53.050 -0.125 0.000 0.710 18 N CB -1.426 37.069 38.487 0.013 0.000 1.032 18 N HN 0.827 nan 8.380 nan 0.000 0.551 19 F N -4.314 115.630 119.950 -0.010 0.000 2.544 19 F HA -0.290 4.237 4.527 0.001 0.000 0.389 19 F C 0.911 176.705 175.800 -0.011 0.000 0.588 19 F CA 1.050 59.040 58.000 -0.017 0.000 1.461 19 F CB -1.361 37.626 39.000 -0.022 0.000 1.995 19 F HN 0.078 nan 8.300 nan 0.000 0.282 20 K N 2.152 122.614 120.400 0.105 0.000 2.338 20 K HA 0.480 4.800 4.320 0.001 0.000 0.290 20 K C -0.372 176.267 176.600 0.065 0.000 1.069 20 K CA 0.445 56.777 56.287 0.076 0.000 0.941 20 K CB 0.592 33.119 32.500 0.046 0.000 1.023 20 K HN 0.120 nan 8.250 nan 0.000 0.477 21 T N 6.123 120.730 114.554 0.088 0.000 2.791 21 T HA 0.479 4.830 4.350 0.001 0.000 0.288 21 T C -0.502 174.285 174.700 0.146 0.000 0.999 21 T CA -0.729 61.451 62.100 0.134 0.000 0.952 21 T CB 0.412 69.373 68.868 0.155 0.000 0.938 21 T HN 0.333 nan 8.240 nan 0.000 0.444 22 I N 3.828 124.476 120.570 0.129 0.000 2.465 22 I HA 0.445 4.616 4.170 0.001 0.000 0.291 22 I C -0.486 175.637 176.117 0.011 0.000 1.014 22 I CA -1.080 60.252 61.300 0.053 0.000 1.093 22 I CB 1.776 39.772 38.000 -0.007 0.000 1.267 22 I HN 0.459 nan 8.210 nan 0.000 0.431 23 L N 6.583 127.751 121.223 -0.090 0.000 2.307 23 L HA 0.504 4.844 4.340 0.001 0.000 0.282 23 L C -0.197 176.607 176.870 -0.111 0.000 1.051 23 L CA 0.339 55.020 54.840 -0.265 0.000 0.804 23 L CB 0.919 42.710 42.059 -0.447 0.000 1.197 23 L HN 0.594 nan 8.230 nan 0.000 0.431 24 E N 3.553 123.671 120.200 -0.137 0.000 2.336 24 E HA 0.634 4.984 4.350 0.001 0.000 0.267 24 E C -1.772 174.779 176.600 -0.080 0.000 0.906 24 E CA -0.552 55.691 56.400 -0.261 0.000 0.781 24 E CB 2.096 31.644 29.700 -0.254 0.000 1.261 24 E HN 0.666 nan 8.360 nan 0.000 0.436 25 W N -0.085 121.028 121.300 -0.313 0.000 2.826 25 W HA 0.578 5.239 4.660 0.001 0.000 0.410 25 W C -1.368 174.909 176.519 -0.402 0.000 1.128 25 W CA -0.697 56.431 57.345 -0.362 0.000 1.176 25 W CB 0.613 29.818 29.460 -0.425 0.000 1.475 25 W HN 0.305 nan 8.180 nan 0.000 0.588 26 E N 1.293 121.324 120.200 -0.282 0.000 2.392 26 E HA 0.572 4.923 4.350 0.001 0.000 0.269 26 E C -2.508 173.782 176.600 -0.516 0.000 0.924 26 E CA -2.061 54.025 56.400 -0.524 0.000 0.784 26 E CB 3.392 32.610 29.700 -0.804 0.000 1.292 26 E HN 0.158 nan 8.360 nan 0.000 0.447 27 P HA 0.258 nan 4.420 nan 0.000 0.304 27 P C -1.211 176.115 177.300 0.044 0.000 1.310 27 P CA -0.744 62.297 63.100 -0.099 0.000 0.796 27 P CB 0.948 32.711 31.700 0.105 0.000 1.297 28 K N 1.197 121.618 120.400 0.035 0.000 2.379 28 K HA 0.215 4.536 4.320 0.001 0.000 0.284 28 K C -1.723 174.959 176.600 0.137 0.000 1.044 28 K CA -1.358 54.968 56.287 0.064 0.000 0.974 28 K CB -0.445 32.065 32.500 0.017 0.000 0.962 28 K HN 0.391 nan 8.250 nan 0.000 0.474 29 P HA -0.014 nan 4.420 nan 0.000 0.265 29 P C -0.757 176.578 177.300 0.059 0.000 1.222 29 P CA -0.101 63.076 63.100 0.128 0.000 0.767 29 P CB 0.566 32.315 31.700 0.082 0.000 0.801 30 V N 4.784 124.726 119.914 0.046 0.000 2.313 30 V HA 0.173 4.293 4.120 0.001 0.000 0.278 30 V C 0.770 176.872 176.094 0.013 0.000 1.017 30 V CA -0.453 61.866 62.300 0.032 0.000 0.823 30 V CB -0.133 31.714 31.823 0.039 0.000 1.010 30 V HN 0.634 nan 8.190 nan 0.000 0.443 31 N N 3.128 121.830 118.700 0.005 0.000 2.735 31 N HA -0.206 4.534 4.740 0.001 0.000 0.248 31 N C -0.111 175.388 175.510 -0.019 0.000 1.083 31 N CA 1.281 54.330 53.050 -0.003 0.000 0.703 31 N CB -0.566 37.923 38.487 0.004 0.000 1.005 31 N HN 1.002 nan 8.380 nan 0.000 0.550 32 Q N -2.253 117.516 119.800 -0.052 0.000 2.479 32 Q HA 0.640 4.981 4.340 0.001 0.000 0.276 32 Q C -1.069 174.803 176.000 -0.214 0.000 0.989 32 Q CA -1.074 54.664 55.803 -0.109 0.000 0.864 32 Q CB 1.731 30.382 28.738 -0.145 0.000 1.444 32 Q HN 0.064 nan 8.270 nan 0.000 0.388 33 V N -1.211 118.600 119.914 -0.171 0.000 3.158 33 V HA 0.756 4.876 4.120 0.001 0.000 0.315 33 V C -1.328 174.650 176.094 -0.194 0.000 1.148 33 V CA -0.712 61.514 62.300 -0.124 0.000 1.042 33 V CB 1.497 33.408 31.823 0.145 0.000 1.101 33 V HN 0.841 nan 8.190 nan 0.000 0.448 34 Y N -1.113 119.364 120.300 0.295 0.000 2.602 34 Y HA 0.841 5.391 4.550 0.001 0.000 0.342 34 Y C 0.250 176.271 175.900 0.201 0.000 1.029 34 Y CA -0.737 57.495 58.100 0.221 0.000 1.080 34 Y CB 2.568 41.123 38.460 0.158 0.000 1.284 34 Y HN 0.769 nan 8.280 nan 0.000 0.485 35 T N 1.366 116.110 114.554 0.316 0.000 2.933 35 T HA 0.590 4.940 4.350 0.001 0.000 0.305 35 T C -1.325 173.400 174.700 0.042 0.000 1.092 35 T CA -0.665 61.538 62.100 0.172 0.000 1.008 35 T CB 1.681 70.705 68.868 0.260 0.000 1.102 35 T HN 0.339 nan 8.240 nan 0.000 0.469 36 V N 2.984 122.852 119.914 -0.076 0.000 2.581 36 V HA 0.558 4.679 4.120 0.001 0.000 0.303 36 V C -0.353 175.711 176.094 -0.050 0.000 1.041 36 V CA -0.751 61.441 62.300 -0.181 0.000 0.907 36 V CB 1.932 33.632 31.823 -0.205 0.000 0.994 36 V HN 0.803 nan 8.190 nan 0.000 0.442 37 Q N 2.928 122.696 119.800 -0.053 0.000 2.394 37 Q HA 0.714 5.055 4.340 0.001 0.000 0.273 37 Q C -1.264 174.919 176.000 0.304 0.000 1.089 37 Q CA -0.610 55.295 55.803 0.171 0.000 0.812 37 Q CB 3.351 32.199 28.738 0.185 0.000 1.353 37 Q HN 0.713 nan 8.270 nan 0.000 0.438 38 I N 0.755 121.568 120.570 0.405 0.000 2.802 38 I HA 0.632 4.802 4.170 0.001 0.000 0.298 38 I C -1.359 174.892 176.117 0.223 0.000 1.176 38 I CA -0.302 61.215 61.300 0.362 0.000 1.025 38 I CB 2.071 40.231 38.000 0.266 0.000 1.243 38 I HN 0.868 nan 8.210 nan 0.000 0.424 39 S N 2.691 118.391 115.700 -0.001 0.000 2.643 39 S HA 0.613 5.083 4.470 0.001 0.000 0.270 39 S C -0.683 173.773 174.600 -0.239 0.000 1.166 39 S CA -0.524 57.507 58.200 -0.282 0.000 0.815 39 S CB 1.588 64.176 63.200 -1.020 0.000 1.139 39 S HN 0.759 nan 8.310 nan 0.000 0.472 40 T N -0.592 113.766 114.554 -0.327 0.000 2.927 40 T HA 0.524 4.874 4.350 0.001 0.000 0.281 40 T C 0.905 175.402 174.700 -0.339 0.000 0.998 40 T CA -0.940 60.916 62.100 -0.406 0.000 1.019 40 T CB 0.946 69.571 68.868 -0.405 0.000 1.061 40 T HN 0.536 nan 8.240 nan 0.000 0.518 41 K N 0.956 121.195 120.400 -0.268 0.000 2.228 41 K HA -0.114 4.206 4.320 0.001 0.000 0.205 41 K C 1.868 178.364 176.600 -0.174 0.000 1.045 41 K CA 1.864 58.036 56.287 -0.192 0.000 0.931 41 K CB -0.516 31.904 32.500 -0.133 0.000 0.727 41 K HN 0.846 nan 8.250 nan 0.000 0.458 42 S N -1.432 114.162 115.700 -0.176 0.000 2.730 42 S HA 0.267 4.737 4.470 0.001 0.000 0.244 42 S C 0.609 175.123 174.600 -0.144 0.000 1.022 42 S CA -0.409 57.712 58.200 -0.133 0.000 1.014 42 S CB 0.925 64.068 63.200 -0.095 0.000 0.963 42 S HN 0.179 nan 8.310 nan 0.000 0.540 43 G N 0.551 109.226 108.800 -0.208 0.000 2.521 43 G HA2 0.557 4.517 3.960 0.001 0.000 0.323 43 G HA3 0.557 4.517 3.960 0.001 0.000 0.323 43 G C -1.123 173.638 174.900 -0.233 0.000 1.211 43 G CA -0.603 44.389 45.100 -0.180 0.000 0.979 43 G HN 0.179 nan 8.290 nan 0.000 0.490 44 D N -0.655 119.669 120.400 -0.127 0.000 2.344 44 D HA 0.157 4.797 4.640 0.001 0.000 0.244 44 D C -0.353 175.896 176.300 -0.086 0.000 1.134 44 D CA 0.303 54.266 54.000 -0.061 0.000 0.930 44 D CB 0.915 41.742 40.800 0.045 0.000 1.175 44 D HN 0.302 nan 8.370 nan 0.000 0.437 45 W N 1.019 122.367 121.300 0.080 0.000 2.238 45 W HA 0.223 4.883 4.660 0.000 0.000 0.321 45 W C 1.029 177.614 176.519 0.110 0.000 1.293 45 W CA -0.342 57.062 57.345 0.099 0.000 1.204 45 W CB 0.643 30.172 29.460 0.116 0.000 1.167 45 W HN -0.042 nan 8.180 nan 0.000 0.553 46 K N 2.162 122.774 120.400 0.354 0.000 2.292 46 K HA 0.449 4.769 4.320 0.001 0.000 0.257 46 K C -0.474 176.292 176.600 0.276 0.000 0.940 46 K CA -0.507 55.939 56.287 0.264 0.000 0.811 46 K CB 1.152 33.765 32.500 0.188 0.000 1.120 46 K HN 0.365 nan 8.250 nan 0.000 0.428 47 S N 3.053 118.925 115.700 0.287 0.000 2.562 47 S HA 0.428 4.898 4.470 0.001 0.000 0.275 47 S C -0.728 173.941 174.600 0.115 0.000 1.281 47 S CA -0.642 57.726 58.200 0.281 0.000 1.045 47 S CB 0.851 64.310 63.200 0.432 0.000 0.962 47 S HN 0.445 nan 8.310 nan 0.000 0.503 48 K N 0.071 120.309 120.400 -0.269 0.000 2.533 48 K HA 0.372 4.692 4.320 0.001 0.000 0.272 48 K C -0.676 175.436 176.600 -0.812 0.000 0.985 48 K CA -0.791 55.106 56.287 -0.649 0.000 0.876 48 K CB 1.331 33.697 32.500 -0.225 0.000 1.452 48 K HN 0.769 nan 8.250 nan 0.000 0.439 49 c N 1.512 119.636 118.600 -0.793 0.000 3.899 49 c HA -0.157 4.414 4.570 0.001 0.000 0.297 49 c C 0.226 174.128 174.090 -0.314 0.000 1.371 49 c CA -0.130 55.972 56.329 -0.379 0.000 2.088 49 c CB -3.004 39.454 42.510 -0.086 0.000 1.346 49 c HN 0.564 nan 8.230 nan 0.000 0.658 50 F N -0.306 119.652 119.950 0.013 0.000 2.590 50 F HA 0.339 4.866 4.527 0.001 0.000 0.389 50 F C 1.128 176.919 175.800 -0.014 0.000 1.049 50 F CA 0.208 58.123 58.000 -0.141 0.000 1.199 50 F CB -0.416 38.491 39.000 -0.154 0.000 1.058 50 F HN 0.469 nan 8.300 nan 0.000 0.556 51 Y N 0.091 120.559 120.300 0.281 0.000 3.305 51 Y HA -0.291 4.260 4.550 0.001 0.000 0.212 51 Y C 0.932 176.945 175.900 0.188 0.000 1.248 51 Y CA 0.555 58.776 58.100 0.202 0.000 1.359 51 Y CB -2.392 36.138 38.460 0.117 0.000 1.407 51 Y HN 0.742 nan 8.280 nan 0.000 0.572 52 T N -0.357 114.387 114.554 0.317 0.000 2.904 52 T HA 0.392 4.742 4.350 0.001 0.000 0.290 52 T C 1.304 176.191 174.700 0.313 0.000 1.018 52 T CA 0.227 62.493 62.100 0.277 0.000 1.075 52 T CB 0.900 69.915 68.868 0.245 0.000 0.986 52 T HN 0.431 nan 8.240 nan 0.000 0.523 53 T N 0.555 115.243 114.554 0.224 0.000 3.060 53 T HA 0.222 4.573 4.350 0.001 0.000 0.249 53 T C 0.400 175.223 174.700 0.204 0.000 1.079 53 T CA -0.393 61.828 62.100 0.202 0.000 1.013 53 T CB 0.093 69.029 68.868 0.113 0.000 0.975 53 T HN 0.475 nan 8.240 nan 0.000 0.518 54 D N 3.114 123.607 120.400 0.155 0.000 2.360 54 D HA 0.204 4.845 4.640 0.001 0.000 0.242 54 D C 0.850 177.056 176.300 -0.156 0.000 1.184 54 D CA 0.436 54.432 54.000 -0.007 0.000 0.930 54 D CB 1.338 42.106 40.800 -0.054 0.000 1.161 54 D HN 0.378 nan 8.370 nan 0.000 0.447 55 T N -2.384 111.842 114.554 -0.548 0.000 3.308 55 T HA 0.318 4.668 4.350 0.001 0.000 0.270 55 T C 0.136 173.754 174.700 -1.804 0.000 0.992 55 T CA -0.661 60.612 62.100 -1.378 0.000 0.931 55 T CB -0.180 68.116 68.868 -0.954 0.000 1.142 55 T HN 0.541 nan 8.240 nan 0.000 0.525 56 E N -0.651 118.775 120.200 -1.290 0.000 2.412 56 E HA 0.615 4.965 4.350 0.001 0.000 0.279 56 E C -1.915 174.493 176.600 -0.319 0.000 0.984 56 E CA -1.269 54.654 56.400 -0.796 0.000 0.788 56 E CB 1.671 31.119 29.700 -0.420 0.000 1.277 56 E HN 0.151 nan 8.360 nan 0.000 0.455 57 c N 2.035 120.604 118.600 -0.053 0.000 2.752 57 c HA 0.403 4.973 4.570 0.001 0.000 0.360 57 c C -1.525 172.574 174.090 0.015 0.000 1.081 57 c CA -0.547 55.816 56.329 0.056 0.000 1.272 57 c CB 0.929 43.553 42.510 0.191 0.000 1.754 57 c HN 0.888 nan 8.230 nan 0.000 0.483 58 D N 3.761 124.163 120.400 0.003 0.000 2.325 58 D HA 0.344 4.985 4.640 0.001 0.000 0.251 58 D C 0.524 176.840 176.300 0.027 0.000 1.196 58 D CA 0.086 54.095 54.000 0.015 0.000 0.866 58 D CB 0.692 41.497 40.800 0.009 0.000 1.101 58 D HN 0.632 nan 8.370 nan 0.000 0.476 59 L N 3.027 124.287 121.223 0.061 0.000 2.693 59 L HA 0.083 4.423 4.340 0.001 0.000 0.235 59 L C 2.010 178.901 176.870 0.034 0.000 1.127 59 L CA -0.120 54.760 54.840 0.066 0.000 0.914 59 L CB 0.084 42.237 42.059 0.156 0.000 1.193 59 L HN 0.396 nan 8.230 nan 0.000 0.502 60 T N -0.120 114.459 114.554 0.042 0.000 2.620 60 T HA -0.258 4.092 4.350 0.001 0.000 0.267 60 T C 1.326 176.026 174.700 0.000 0.000 1.044 60 T CA 2.076 64.195 62.100 0.031 0.000 1.161 60 T CB -0.180 68.715 68.868 0.045 0.000 0.862 60 T HN 0.318 nan 8.240 nan 0.000 0.438 61 D N 0.434 120.837 120.400 0.005 0.000 2.218 61 D HA -0.069 4.571 4.640 0.001 0.000 0.204 61 D C 2.298 178.591 176.300 -0.012 0.000 0.976 61 D CA 0.774 54.775 54.000 0.002 0.000 0.853 61 D CB -0.120 40.690 40.800 0.018 0.000 0.939 61 D HN 0.419 nan 8.370 nan 0.000 0.481 62 E N 0.399 120.581 120.200 -0.030 0.000 2.042 62 E HA -0.053 4.298 4.350 0.001 0.000 0.189 62 E C 2.449 178.956 176.600 -0.155 0.000 0.974 62 E CA 0.270 56.642 56.400 -0.046 0.000 0.806 62 E CB -0.463 29.219 29.700 -0.030 0.000 0.769 62 E HN 0.468 nan 8.360 nan 0.000 0.451 63 I N -0.062 120.310 120.570 -0.329 0.000 2.493 63 I HA -0.146 4.024 4.170 0.001 0.000 0.254 63 I C 2.129 178.140 176.117 -0.176 0.000 1.160 63 I CA 0.939 61.902 61.300 -0.560 0.000 1.445 63 I CB -0.706 36.947 38.000 -0.580 0.000 1.086 63 I HN -0.055 nan 8.210 nan 0.000 0.433 64 V N -1.610 118.243 119.914 -0.102 0.000 3.510 64 V HA 0.063 4.183 4.120 0.001 0.000 0.270 64 V C 2.135 178.187 176.094 -0.071 0.000 1.201 64 V CA 0.890 63.127 62.300 -0.105 0.000 1.166 64 V CB -1.361 30.402 31.823 -0.100 0.000 0.825 64 V HN 0.413 nan 8.190 nan 0.000 0.484 65 K N 0.625 121.016 120.400 -0.015 0.000 2.148 65 K HA -0.007 4.314 4.320 0.001 0.000 0.204 65 K C 0.469 177.084 176.600 0.024 0.000 1.050 65 K CA 1.297 57.593 56.287 0.014 0.000 0.942 65 K CB 0.092 32.622 32.500 0.051 0.000 0.724 65 K HN 0.564 nan 8.250 nan 0.000 0.446 66 D N -0.453 119.989 120.400 0.070 0.000 2.312 66 D HA -0.014 4.626 4.640 0.001 0.000 0.229 66 D C 0.463 176.830 176.300 0.112 0.000 1.337 66 D CA -0.183 53.852 54.000 0.057 0.000 0.964 66 D CB 1.366 42.197 40.800 0.051 0.000 1.456 66 D HN -0.108 nan 8.370 nan 0.000 0.547 67 V N 1.814 121.735 119.914 0.011 0.000 3.141 67 V HA 0.051 4.172 4.120 0.001 0.000 0.265 67 V C 1.512 177.671 176.094 0.108 0.000 1.126 67 V CA 0.891 63.221 62.300 0.050 0.000 1.141 67 V CB -0.397 31.338 31.823 -0.147 0.000 0.743 67 V HN 0.310 nan 8.190 nan 0.000 0.492 68 K N -0.376 120.053 120.400 0.049 0.000 2.393 68 K HA 0.185 4.505 4.320 0.001 0.000 0.193 68 K C 0.855 177.444 176.600 -0.017 0.000 1.026 68 K CA -0.149 56.152 56.287 0.024 0.000 1.064 68 K CB 0.131 32.630 32.500 -0.002 0.000 0.833 68 K HN 0.452 nan 8.250 nan 0.000 0.521 69 Q N 1.008 120.784 119.800 -0.041 0.000 2.368 69 Q HA 0.125 4.465 4.340 0.001 0.000 0.237 69 Q C -0.347 175.486 176.000 -0.277 0.000 0.987 69 Q CA 0.523 56.190 55.803 -0.227 0.000 0.896 69 Q CB 1.325 29.804 28.738 -0.432 0.000 1.241 69 Q HN -0.051 nan 8.270 nan 0.000 0.485 70 T N 2.554 116.896 114.554 -0.352 0.000 2.795 70 T HA 0.481 4.831 4.350 0.001 0.000 0.282 70 T C -0.839 173.616 174.700 -0.408 0.000 0.980 70 T CA -0.238 61.712 62.100 -0.249 0.000 1.012 70 T CB 0.163 68.939 68.868 -0.155 0.000 0.936 70 T HN 0.223 nan 8.240 nan 0.000 0.457 71 Y N 2.036 122.248 120.300 -0.148 0.000 2.487 71 Y HA 0.681 5.231 4.550 0.001 0.000 0.337 71 Y C -0.066 175.827 175.900 -0.011 0.000 1.076 71 Y CA -1.435 56.604 58.100 -0.101 0.000 1.115 71 Y CB 1.243 39.636 38.460 -0.110 0.000 1.235 71 Y HN 0.275 nan 8.280 nan 0.000 0.468 72 L N 2.144 123.502 121.223 0.224 0.000 2.401 72 L HA 0.907 5.248 4.340 0.001 0.000 0.266 72 L C -1.232 175.892 176.870 0.423 0.000 0.991 72 L CA -0.562 54.458 54.840 0.299 0.000 0.818 72 L CB 1.478 43.653 42.059 0.193 0.000 1.321 72 L HN 0.802 nan 8.230 nan 0.000 0.413 73 A N 5.382 128.467 122.820 0.442 0.000 2.469 73 A HA 0.969 5.290 4.320 0.001 0.000 0.299 73 A C -1.084 176.542 177.584 0.069 0.000 1.098 73 A CA -0.719 51.495 52.037 0.295 0.000 0.737 73 A CB 1.861 20.945 19.000 0.139 0.000 1.312 73 A HN 0.794 nan 8.150 nan 0.000 0.414 74 R N -0.149 120.265 120.500 -0.143 0.000 2.668 74 R HA 0.722 5.063 4.340 0.001 0.000 0.272 74 R C -2.054 173.853 176.300 -0.656 0.000 1.019 74 R CA -0.740 55.105 56.100 -0.424 0.000 0.894 74 R CB 1.597 31.555 30.300 -0.570 0.000 1.228 74 R HN 0.344 nan 8.270 nan 0.000 0.460 75 V N 2.878 122.350 119.914 -0.735 0.000 2.384 75 V HA 0.458 4.579 4.120 0.001 0.000 0.287 75 V C -0.824 174.874 176.094 -0.661 0.000 1.020 75 V CA -0.619 61.196 62.300 -0.809 0.000 0.850 75 V CB 1.034 32.148 31.823 -1.182 0.000 0.987 75 V HN 0.530 nan 8.190 nan 0.000 0.436 76 F N 1.842 121.606 119.950 -0.309 0.000 2.397 76 F HA 0.561 5.088 4.527 0.000 0.000 0.331 76 F C 0.862 176.503 175.800 -0.266 0.000 1.090 76 F CA -0.309 57.478 58.000 -0.354 0.000 1.065 76 F CB 1.776 40.480 39.000 -0.493 0.000 1.184 76 F HN 0.365 nan 8.300 nan 0.000 0.499 77 S N 2.334 117.966 115.700 -0.113 0.000 2.449 77 S HA 0.567 5.037 4.470 0.001 0.000 0.310 77 S C -1.444 172.997 174.600 -0.265 0.000 1.096 77 S CA -0.555 57.581 58.200 -0.106 0.000 1.095 77 S CB 0.458 63.652 63.200 -0.010 0.000 1.007 77 S HN 0.347 nan 8.310 nan 0.000 0.474 78 Y N 3.132 123.431 120.300 -0.001 0.000 2.393 78 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 78 Y C -2.265 173.619 175.900 -0.027 0.000 0.988 78 Y CA -2.446 55.665 58.100 0.019 0.000 1.078 78 Y CB 1.399 39.918 38.460 0.098 0.000 1.203 78 Y HN 0.409 nan 8.280 nan 0.000 0.453 79 P HA 0.436 nan 4.420 nan 0.000 0.276 79 P C -0.999 176.327 177.300 0.043 0.000 1.230 79 P CA 0.160 63.295 63.100 0.058 0.000 0.776 79 P CB 1.765 33.493 31.700 0.046 0.000 0.888 80 A N 0.000 122.827 122.820 0.012 0.000 2.254 80 A HA 0.000 4.320 4.320 0.001 0.000 0.244 80 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 80 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 80 A HN 0.000 nan 8.150 nan 0.000 0.486