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 2qja_1_C DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDDQGET TLTSGcLGLE DATA SEQUENCE GSDFQcRDTP IPHQRRSIEc cRTNLcNQYL QPTLP 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.755 174.700 0.091 0.000 1.109 32 T CA 0.000 62.136 62.100 0.060 0.000 1.349 32 T CB 0.000 68.911 68.868 0.071 0.000 0.612 33 L N 3.728 125.006 121.223 0.093 0.000 2.482 33 L HA 0.404 4.745 4.340 0.001 0.000 0.273 33 L C -1.547 175.417 176.870 0.156 0.000 1.228 33 L CA -1.269 53.630 54.840 0.099 0.000 0.827 33 L CB -0.584 41.529 42.059 0.090 0.000 1.099 33 L HN 0.592 nan 8.230 nan 0.000 0.494 34 P HA -0.009 nan 4.420 nan 0.000 0.265 34 P C -0.165 177.197 177.300 0.104 0.000 1.187 34 P CA 0.412 63.528 63.100 0.027 0.000 0.766 34 P CB 0.232 31.922 31.700 -0.017 0.000 0.820 35 F N 0.629 120.571 119.950 -0.013 0.000 2.995 35 F HA 0.336 4.863 4.527 0.000 0.000 0.382 35 F C -0.547 175.241 175.800 -0.020 0.000 1.019 35 F CA -0.463 57.527 58.000 -0.017 0.000 1.078 35 F CB 0.222 39.209 39.000 -0.022 0.000 1.192 35 F HN 0.080 nan 8.300 nan 0.000 0.553 36 L N 3.250 124.042 121.223 -0.719 0.000 2.325 36 L HA 0.585 4.925 4.340 0.001 0.000 0.278 36 L C -0.803 175.928 176.870 -0.232 0.000 1.023 36 L CA -0.328 54.231 54.840 -0.468 0.000 0.811 36 L CB 1.872 43.500 42.059 -0.719 0.000 1.249 36 L HN 0.363 nan 8.230 nan 0.000 0.431 37 K N 3.989 124.318 120.400 -0.119 0.000 2.235 37 K HA 0.541 4.862 4.320 0.001 0.000 0.266 37 K C -1.430 175.131 176.600 -0.066 0.000 0.980 37 K CA -0.365 55.876 56.287 -0.076 0.000 0.849 37 K CB 1.092 33.569 32.500 -0.040 0.000 1.098 37 K HN 0.705 nan 8.250 nan 0.000 0.445 38 c N 3.144 121.707 118.600 -0.061 0.000 2.779 38 c HA 0.386 4.957 4.570 0.001 0.000 0.314 38 c C -0.776 173.304 174.090 -0.016 0.000 1.231 38 c CA -1.162 55.139 56.329 -0.047 0.000 1.652 38 c CB 0.555 43.022 42.510 -0.073 0.000 2.198 38 c HN 0.864 nan 8.230 nan 0.000 0.483 39 Y N 1.293 121.508 120.300 -0.141 0.000 2.314 39 Y HA 0.521 5.071 4.550 0.001 0.000 0.334 39 Y C 0.550 176.357 175.900 -0.155 0.000 1.266 39 Y CA -0.135 57.884 58.100 -0.134 0.000 1.391 39 Y CB 0.608 38.980 38.460 -0.146 0.000 1.306 39 Y HN 0.996 nan 8.280 nan 0.000 0.558 40 c N 1.817 119.947 118.600 -0.784 0.000 3.170 40 c HA 0.838 5.408 4.570 0.001 0.000 0.319 40 c C -0.770 172.902 174.090 -0.696 0.000 1.260 40 c CA -0.906 55.090 56.329 -0.555 0.000 1.374 40 c CB 1.154 43.483 42.510 -0.302 0.000 1.739 40 c HN 0.915 nan 8.230 nan 0.000 0.479 41 S N 0.329 115.826 115.700 -0.338 0.000 2.584 41 S HA 0.565 5.036 4.470 0.001 0.000 0.282 41 S C 0.515 175.045 174.600 -0.117 0.000 1.138 41 S CA 0.888 58.964 58.200 -0.207 0.000 0.987 41 S CB 0.515 63.671 63.200 -0.074 0.000 1.137 41 S HN 3.088 nan 8.310 nan 0.000 0.457 42 G N 4.150 112.866 108.800 -0.139 0.000 2.396 42 G HA2 -0.252 3.709 3.960 0.001 0.000 0.242 42 G HA3 -0.252 3.709 3.960 0.001 0.000 0.242 42 G C 0.434 175.137 174.900 -0.329 0.000 1.069 42 G CA 0.633 45.596 45.100 -0.229 0.000 0.633 42 G HN 0.801 nan 8.290 nan 0.000 0.517 43 H N 0.292 119.360 119.070 -0.003 0.000 2.486 43 H HA 0.358 4.915 4.556 0.001 0.000 0.284 43 H C 1.002 176.329 175.328 -0.002 0.000 1.103 43 H CA 0.068 56.146 56.048 0.049 0.000 1.089 43 H CB -0.266 29.617 29.762 0.202 0.000 1.603 43 H HN 0.454 nan 8.280 nan 0.000 0.557 44 c N 3.895 122.499 118.600 0.006 0.000 2.676 44 c HA 0.136 4.706 4.570 0.001 0.000 0.416 44 c C -1.199 172.891 174.090 0.000 0.000 1.299 44 c CA -0.862 55.449 56.329 -0.031 0.000 2.048 44 c CB 0.598 43.054 42.510 -0.089 0.000 2.713 44 c HN 0.394 nan 8.230 nan 0.000 0.624 45 P HA 0.222 nan 4.420 nan 0.000 0.276 45 P C 0.013 177.307 177.300 -0.011 0.000 1.244 45 P CA -0.129 62.973 63.100 0.003 0.000 0.801 45 P CB 0.567 32.269 31.700 0.002 0.000 1.006 46 D N 0.018 120.414 120.400 -0.006 0.000 2.351 46 D HA -0.119 4.522 4.640 0.001 0.000 0.216 46 D C 0.613 176.905 176.300 -0.014 0.000 0.968 46 D CA 1.201 55.195 54.000 -0.010 0.000 0.899 46 D CB -0.225 40.571 40.800 -0.006 0.000 0.907 46 D HN 0.506 nan 8.370 nan 0.000 0.514 47 D N -0.801 119.590 120.400 -0.014 0.000 2.559 47 D HA 0.198 4.838 4.640 0.001 0.000 0.234 47 D C 0.160 176.447 176.300 -0.021 0.000 1.226 47 D CA -0.513 53.478 54.000 -0.014 0.000 0.830 47 D CB -0.580 40.215 40.800 -0.009 0.000 1.028 47 D HN -0.063 nan 8.370 nan 0.000 0.492 48 A N 0.465 123.266 122.820 -0.032 0.000 2.531 48 A HA 0.323 4.643 4.320 0.001 0.000 0.236 48 A C -0.015 177.546 177.584 -0.038 0.000 1.062 48 A CA -0.061 51.949 52.037 -0.045 0.000 0.760 48 A CB -0.014 18.942 19.000 -0.073 0.000 0.995 48 A HN 0.296 nan 8.150 nan 0.000 0.501 49 I N 2.321 122.870 120.570 -0.034 0.000 2.321 49 I HA 0.206 4.376 4.170 0.001 0.000 0.291 49 I C 0.252 176.356 176.117 -0.021 0.000 0.998 49 I CA 0.016 61.303 61.300 -0.022 0.000 1.227 49 I CB 0.803 38.795 38.000 -0.014 0.000 1.368 49 I HN 0.687 nan 8.210 nan 0.000 0.466 50 N N 6.269 124.961 118.700 -0.012 0.000 2.698 50 N HA -0.270 4.471 4.740 0.001 0.000 0.258 50 N C -0.297 175.205 175.510 -0.013 0.000 0.978 50 N CA 0.683 53.735 53.050 0.002 0.000 0.777 50 N CB -1.106 37.396 38.487 0.024 0.000 0.907 50 N HN 0.657 nan 8.380 nan 0.000 0.543 51 N N -2.548 116.107 118.700 -0.075 0.000 2.735 51 N HA -0.203 4.537 4.740 0.001 0.000 0.248 51 N C -0.365 174.999 175.510 -0.244 0.000 1.083 51 N CA 1.621 54.550 53.050 -0.201 0.000 0.703 51 N CB -1.488 36.850 38.487 -0.249 0.000 1.005 51 N HN 0.788 nan 8.380 nan 0.000 0.550 52 T N -2.868 111.612 114.554 -0.125 0.000 2.906 52 T HA 0.767 5.118 4.350 0.001 0.000 0.295 52 T C 0.441 175.090 174.700 -0.085 0.000 1.061 52 T CA -0.508 61.532 62.100 -0.100 0.000 1.000 52 T CB 2.673 71.524 68.868 -0.027 0.000 1.103 52 T HN 0.353 nan 8.240 nan 0.000 0.486 53 c N 1.228 119.779 118.600 -0.082 0.000 2.771 53 c HA 0.940 5.511 4.570 0.001 0.000 0.333 53 c C -0.683 173.372 174.090 -0.058 0.000 1.267 53 c CA -1.069 55.224 56.329 -0.060 0.000 1.721 53 c CB -0.026 42.453 42.510 -0.052 0.000 2.222 53 c HN 0.969 nan 8.230 nan 0.000 0.485 54 I N 0.887 121.426 120.570 -0.053 0.000 2.545 54 I HA 0.755 4.926 4.170 0.001 0.000 0.292 54 I C 0.231 176.298 176.117 -0.083 0.000 1.040 54 I CA 0.646 61.903 61.300 -0.071 0.000 1.068 54 I CB 2.210 40.182 38.000 -0.047 0.000 1.251 54 I HN 1.129 nan 8.210 nan 0.000 0.424 55 T N 3.061 117.526 114.554 -0.148 0.000 2.762 55 T HA 0.305 4.656 4.350 0.001 0.000 0.301 55 T C -0.292 174.237 174.700 -0.286 0.000 1.299 55 T CA -0.584 61.429 62.100 -0.146 0.000 1.005 55 T CB 1.044 69.858 68.868 -0.091 0.000 1.377 55 T HN 0.632 nan 8.240 nan 0.000 0.504 56 N N 0.117 118.709 118.700 -0.180 0.000 2.205 56 N HA 0.271 5.012 4.740 0.001 0.000 0.201 56 N C 0.969 176.411 175.510 -0.113 0.000 1.128 56 N CA 0.458 53.405 53.050 -0.172 0.000 0.867 56 N CB 0.302 38.825 38.487 0.060 0.000 0.996 56 N HN 0.612 nan 8.380 nan 0.000 0.503 57 G N -0.406 108.334 108.800 -0.100 0.000 2.992 57 G HA2 0.262 4.222 3.960 0.001 0.000 0.201 57 G HA3 0.262 4.222 3.960 0.001 0.000 0.201 57 G C -0.448 174.363 174.900 -0.149 0.000 2.057 57 G CA -0.267 44.859 45.100 0.042 0.000 0.800 57 G HN 0.357 nan 8.290 nan 0.000 0.700 58 H N -1.647 117.413 119.070 -0.016 0.000 2.930 58 H HA 0.301 4.858 4.556 0.001 0.000 0.371 58 H C -0.950 174.409 175.328 0.052 0.000 1.169 58 H CA -1.033 55.022 56.048 0.012 0.000 1.157 58 H CB 1.646 31.436 29.762 0.047 0.000 1.789 58 H HN 0.377 nan 8.280 nan 0.000 0.547 59 c N 3.036 121.717 118.600 0.135 0.000 2.637 59 c HA 0.261 4.832 4.570 0.001 0.000 0.418 59 c C 0.405 174.619 174.090 0.207 0.000 1.319 59 c CA -0.391 55.996 56.329 0.097 0.000 1.949 59 c CB -1.939 40.578 42.510 0.012 0.000 2.639 59 c HN 0.577 nan 8.230 nan 0.000 0.594 60 F N 0.913 120.884 119.950 0.034 0.000 2.611 60 F HA 0.901 5.428 4.527 0.001 0.000 0.324 60 F C -0.170 175.658 175.800 0.046 0.000 1.061 60 F CA -0.982 57.034 58.000 0.027 0.000 0.954 60 F CB 1.135 40.131 39.000 -0.007 0.000 1.301 60 F HN 0.660 nan 8.300 nan 0.000 0.482 61 A N 2.479 125.416 122.820 0.196 0.000 2.469 61 A HA 0.872 5.193 4.320 0.001 0.000 0.299 61 A C -1.677 176.076 177.584 0.282 0.000 1.098 61 A CA -0.931 51.194 52.037 0.146 0.000 0.737 61 A CB 1.769 20.815 19.000 0.076 0.000 1.312 61 A HN 1.065 nan 8.150 nan 0.000 0.414 62 I N 1.283 122.010 120.570 0.260 0.000 2.722 62 I HA 0.486 4.657 4.170 0.001 0.000 0.292 62 I C -1.900 174.314 176.117 0.162 0.000 1.267 62 I CA -0.675 60.755 61.300 0.216 0.000 1.036 62 I CB 1.661 39.813 38.000 0.253 0.000 1.281 62 I HN 0.776 nan 8.210 nan 0.000 0.423 63 I N 6.742 127.381 120.570 0.114 0.000 2.378 63 I HA 0.466 4.636 4.170 0.001 0.000 0.291 63 I C -0.817 175.347 176.117 0.078 0.000 0.992 63 I CA -0.029 61.326 61.300 0.091 0.000 1.154 63 I CB 1.313 39.355 38.000 0.070 0.000 1.315 63 I HN 0.632 nan 8.210 nan 0.000 0.448 64 E N 5.364 125.610 120.200 0.077 0.000 2.299 64 E HA 0.409 4.759 4.350 0.001 0.000 0.260 64 E C -1.395 175.237 176.600 0.052 0.000 0.944 64 E CA -0.830 55.609 56.400 0.065 0.000 0.815 64 E CB 1.964 31.708 29.700 0.074 0.000 1.252 64 E HN 0.545 nan 8.360 nan 0.000 0.418 65 E N 2.055 122.283 120.200 0.046 0.000 2.216 65 E HA 0.079 4.429 4.350 0.001 0.000 0.260 65 E C -0.888 175.734 176.600 0.036 0.000 0.880 65 E CA -0.636 55.786 56.400 0.038 0.000 0.765 65 E CB 0.759 30.479 29.700 0.034 0.000 1.174 65 E HN 0.553 nan 8.360 nan 0.000 0.417 66 D N 3.225 123.643 120.400 0.031 0.000 2.206 66 D HA -0.050 4.590 4.640 0.001 0.000 0.272 66 D C 0.169 176.482 176.300 0.021 0.000 1.196 66 D CA 0.333 54.348 54.000 0.026 0.000 1.012 66 D CB 0.273 41.085 40.800 0.021 0.000 1.139 66 D HN 0.442 nan 8.370 nan 0.000 0.522 67 D N -1.822 118.587 120.400 0.014 0.000 2.346 67 D HA 0.040 4.680 4.640 0.001 0.000 0.206 67 D C 1.587 177.893 176.300 0.009 0.000 1.001 67 D CA 0.414 54.420 54.000 0.010 0.000 0.871 67 D CB 0.320 41.122 40.800 0.004 0.000 0.943 67 D HN 0.193 nan 8.370 nan 0.000 0.518 68 Q N -0.891 118.915 119.800 0.010 0.000 2.396 68 Q HA 0.291 4.631 4.340 0.001 0.000 0.209 68 Q C 1.432 177.439 176.000 0.011 0.000 0.906 68 Q CA 0.764 56.572 55.803 0.009 0.000 0.927 68 Q CB 0.948 29.690 28.738 0.008 0.000 1.069 68 Q HN 0.223 nan 8.270 nan 0.000 0.523 69 G N 0.634 109.442 108.800 0.014 0.000 2.195 69 G HA2 -0.318 3.643 3.960 0.001 0.000 0.224 69 G HA3 -0.318 3.643 3.960 0.001 0.000 0.224 69 G C 0.040 174.950 174.900 0.017 0.000 0.990 69 G CA 0.102 45.212 45.100 0.016 0.000 0.639 69 G HN 0.326 nan 8.290 nan 0.000 0.514 70 E N 2.371 122.581 120.200 0.015 0.000 2.161 70 E HA 0.451 4.802 4.350 0.001 0.000 0.263 70 E C 1.265 177.877 176.600 0.020 0.000 1.185 70 E CA 0.539 56.949 56.400 0.016 0.000 0.938 70 E CB -0.048 29.660 29.700 0.013 0.000 1.023 70 E HN 0.510 nan 8.360 nan 0.000 0.433 71 T N 1.383 115.951 114.554 0.023 0.000 2.833 71 T HA 0.516 4.867 4.350 0.001 0.000 0.292 71 T C 0.225 174.944 174.700 0.032 0.000 1.031 71 T CA -0.290 61.828 62.100 0.030 0.000 0.937 71 T CB 1.674 70.562 68.868 0.033 0.000 1.256 71 T HN 0.416 nan 8.240 nan 0.000 0.551 72 T N -0.202 114.377 114.554 0.042 0.000 2.977 72 T HA 0.432 4.783 4.350 0.001 0.000 0.345 72 T C -2.077 172.661 174.700 0.063 0.000 1.562 72 T CA -1.002 61.125 62.100 0.045 0.000 1.090 72 T CB 1.384 70.273 68.868 0.037 0.000 1.383 72 T HN 0.838 nan 8.240 nan 0.000 0.484 73 L N 5.495 126.758 121.223 0.066 0.000 2.319 73 L HA 0.802 5.143 4.340 0.001 0.000 0.281 73 L C -0.361 176.568 176.870 0.099 0.000 1.005 73 L CA -0.203 54.690 54.840 0.087 0.000 0.828 73 L CB 1.172 43.277 42.059 0.077 0.000 1.227 73 L HN 1.133 nan 8.230 nan 0.000 0.415 74 T N 1.117 115.756 114.554 0.141 0.000 2.887 74 T HA 0.870 5.220 4.350 0.001 0.000 0.292 74 T C -0.378 174.422 174.700 0.167 0.000 1.087 74 T CA -0.458 61.737 62.100 0.159 0.000 1.009 74 T CB 2.044 71.034 68.868 0.205 0.000 1.203 74 T HN 0.745 nan 8.240 nan 0.000 0.518 75 S N -1.146 114.574 115.700 0.035 0.000 2.587 75 S HA 0.943 5.414 4.470 0.001 0.000 0.269 75 S C -0.167 174.009 174.600 -0.707 0.000 1.154 75 S CA -0.245 57.689 58.200 -0.444 0.000 0.824 75 S CB 1.296 64.378 63.200 -0.198 0.000 1.118 75 S HN 2.017 nan 8.310 nan 0.000 0.462 76 G N -0.538 107.414 108.800 -1.413 0.000 2.498 76 G HA2 0.444 4.405 3.960 0.001 0.000 0.181 76 G HA3 0.444 4.405 3.960 0.001 0.000 0.181 76 G C -1.573 173.040 174.900 -0.477 0.000 1.169 76 G CA 0.109 44.799 45.100 -0.684 0.000 0.992 76 G HN 1.175 nan 8.290 nan 0.000 0.490 77 c N 0.552 119.196 118.600 0.073 0.000 2.456 77 c HA 0.847 5.418 4.570 0.001 0.000 0.325 77 c C -0.012 174.284 174.090 0.344 0.000 1.217 77 c CA -0.394 56.051 56.329 0.193 0.000 1.687 77 c CB 0.344 42.894 42.510 0.068 0.000 2.270 77 c HN 0.547 nan 8.230 nan 0.000 0.499 78 L N 2.695 124.077 121.223 0.264 0.000 2.341 78 L HA 0.511 4.852 4.340 0.001 0.000 0.278 78 L C 0.829 177.760 176.870 0.101 0.000 1.005 78 L CA -0.096 54.819 54.840 0.125 0.000 0.818 78 L CB 1.457 43.568 42.059 0.087 0.000 1.259 78 L HN 0.926 nan 8.230 nan 0.000 0.418 79 G N 2.234 111.068 108.800 0.057 0.000 2.432 79 G HA2 0.089 4.050 3.960 0.001 0.000 0.239 79 G HA3 0.089 4.050 3.960 0.001 0.000 0.239 79 G C 1.002 175.955 174.900 0.089 0.000 1.291 79 G CA -0.469 44.665 45.100 0.056 0.000 0.863 79 G HN 0.685 nan 8.290 nan 0.000 0.560 80 L N 0.776 122.057 121.223 0.096 0.000 2.034 80 L HA -0.078 4.262 4.340 0.001 0.000 0.217 80 L C 1.429 178.352 176.870 0.087 0.000 1.077 80 L CA 1.754 56.667 54.840 0.122 0.000 0.769 80 L CB -0.348 41.770 42.059 0.099 0.000 0.890 80 L HN 0.648 nan 8.230 nan 0.000 0.435 81 E N -1.107 119.131 120.200 0.063 0.000 2.344 81 E HA 0.226 4.577 4.350 0.001 0.000 0.270 81 E C 0.931 177.570 176.600 0.065 0.000 1.021 81 E CA 0.579 57.013 56.400 0.056 0.000 0.887 81 E CB 0.306 30.038 29.700 0.053 0.000 0.997 81 E HN 0.502 nan 8.360 nan 0.000 0.429 82 G N 3.190 112.033 108.800 0.072 0.000 2.175 82 G HA2 -0.398 3.563 3.960 0.001 0.000 0.265 82 G HA3 -0.398 3.563 3.960 0.001 0.000 0.265 82 G C 0.976 175.906 174.900 0.050 0.000 0.979 82 G CA 1.033 46.224 45.100 0.151 0.000 0.663 82 G HN 0.686 nan 8.290 nan 0.000 0.533 83 S N 1.100 116.784 115.700 -0.026 0.000 2.359 83 S HA -0.190 4.281 4.470 0.001 0.000 0.224 83 S C 1.944 176.428 174.600 -0.193 0.000 1.035 83 S CA 1.899 60.030 58.200 -0.116 0.000 1.018 83 S CB -0.413 62.706 63.200 -0.135 0.000 0.876 83 S HN 0.699 nan 8.310 nan 0.000 0.448 84 D N 0.815 121.080 120.400 -0.225 0.000 2.309 84 D HA -0.106 4.535 4.640 0.001 0.000 0.212 84 D C 1.342 177.499 176.300 -0.238 0.000 0.968 84 D CA 0.674 54.516 54.000 -0.263 0.000 0.882 84 D CB -0.724 39.904 40.800 -0.287 0.000 0.918 84 D HN 0.471 nan 8.370 nan 0.000 0.503 85 F N 0.954 120.852 119.950 -0.086 0.000 2.234 85 F HA 0.064 4.591 4.527 0.000 0.000 0.296 85 F C 2.603 178.342 175.800 -0.102 0.000 1.089 85 F CA 0.792 58.744 58.000 -0.080 0.000 1.343 85 F CB -0.382 38.576 39.000 -0.070 0.000 1.040 85 F HN -0.041 nan 8.300 nan 0.000 0.498 86 Q N -1.593 118.243 119.800 0.060 0.000 2.302 86 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 86 Q C 2.216 178.154 176.000 -0.102 0.000 0.936 86 Q CA 1.137 56.906 55.803 -0.056 0.000 0.886 86 Q CB -0.254 28.405 28.738 -0.133 0.000 0.986 86 Q HN 0.386 nan 8.270 nan 0.000 0.487 87 c N 0.426 118.956 118.600 -0.116 0.000 2.485 87 c HA 0.105 4.675 4.570 0.001 0.000 0.278 87 c C 1.206 175.258 174.090 -0.063 0.000 1.356 87 c CA -0.448 55.813 56.329 -0.112 0.000 1.747 87 c CB -0.601 41.803 42.510 -0.177 0.000 2.001 87 c HN 0.276 nan 8.230 nan 0.000 0.501 88 R N 2.371 122.841 120.500 -0.050 0.000 2.570 88 R HA 0.131 4.472 4.340 0.001 0.000 0.277 88 R C -0.406 175.887 176.300 -0.012 0.000 1.039 88 R CA 0.562 56.648 56.100 -0.024 0.000 1.065 88 R CB -0.067 30.227 30.300 -0.011 0.000 0.964 88 R HN 0.415 nan 8.270 nan 0.000 0.428 89 D N 1.047 121.443 120.400 -0.007 0.000 2.313 89 D HA 0.058 4.699 4.640 0.001 0.000 0.239 89 D C -0.402 175.897 176.300 -0.003 0.000 1.142 89 D CA 0.132 54.129 54.000 -0.005 0.000 0.847 89 D CB 1.481 42.281 40.800 0.001 0.000 1.082 89 D HN 0.373 nan 8.370 nan 0.000 0.480 90 T N 2.722 117.271 114.554 -0.008 0.000 2.753 90 T HA 0.375 4.726 4.350 0.001 0.000 0.297 90 T C -2.137 172.554 174.700 -0.015 0.000 0.981 90 T CA -1.706 60.386 62.100 -0.012 0.000 0.956 90 T CB 1.111 69.966 68.868 -0.021 0.000 0.936 90 T HN 0.137 nan 8.240 nan 0.000 0.463 91 P HA 0.261 nan 4.420 nan 0.000 0.271 91 P C 0.491 177.782 177.300 -0.015 0.000 1.244 91 P CA -0.431 62.664 63.100 -0.008 0.000 0.793 91 P CB 0.147 31.844 31.700 -0.004 0.000 0.984 92 I N -3.334 117.231 120.570 -0.008 0.000 3.815 92 I HA -0.260 3.911 4.170 0.001 0.000 0.126 92 I C -1.588 174.514 176.117 -0.025 0.000 1.050 92 I CA -0.387 60.909 61.300 -0.007 0.000 2.736 92 I CB -2.343 35.657 38.000 -0.001 0.000 1.417 92 I HN 0.325 nan 8.210 nan 0.000 0.341 93 P HA 0.035 nan 4.420 nan 0.000 0.300 93 P C 1.290 178.564 177.300 -0.043 0.000 1.294 93 P CA 0.106 63.149 63.100 -0.096 0.000 0.757 93 P CB 0.215 31.867 31.700 -0.080 0.000 1.377 94 H N -1.568 117.501 119.070 -0.001 0.000 2.456 94 H HA 0.001 4.557 4.556 0.001 0.000 0.296 94 H C 0.636 175.966 175.328 0.004 0.000 1.079 94 H CA 1.252 57.301 56.048 0.001 0.000 1.322 94 H CB 0.046 29.808 29.762 0.001 0.000 1.388 94 H HN 0.410 nan 8.280 nan 0.000 0.538 95 Q N -0.346 119.517 119.800 0.106 0.000 2.587 95 Q HA 0.498 4.839 4.340 0.001 0.000 0.293 95 Q C -0.414 175.609 176.000 0.037 0.000 1.083 95 Q CA -0.885 54.958 55.803 0.068 0.000 0.792 95 Q CB 2.277 31.056 28.738 0.069 0.000 1.484 95 Q HN 0.094 nan 8.270 nan 0.000 0.446 96 R N 0.667 121.187 120.500 0.034 0.000 2.349 96 R HA 0.606 4.947 4.340 0.001 0.000 0.299 96 R C -0.603 175.715 176.300 0.031 0.000 1.027 96 R CA -0.392 55.725 56.100 0.027 0.000 0.958 96 R CB 0.847 31.162 30.300 0.025 0.000 1.047 96 R HN 0.555 nan 8.270 nan 0.000 0.468 97 R N -0.507 120.009 120.500 0.027 0.000 2.716 97 R HA 0.624 4.965 4.340 0.001 0.000 0.271 97 R C -1.453 174.864 176.300 0.029 0.000 1.028 97 R CA -0.965 55.156 56.100 0.034 0.000 0.883 97 R CB 1.752 32.072 30.300 0.034 0.000 1.250 97 R HN 0.497 nan 8.270 nan 0.000 0.465 98 S N 0.757 116.480 115.700 0.039 0.000 2.536 98 S HA 0.657 5.127 4.470 0.001 0.000 0.271 98 S C -1.409 173.223 174.600 0.053 0.000 1.134 98 S CA -0.808 57.414 58.200 0.037 0.000 0.897 98 S CB 1.343 64.565 63.200 0.037 0.000 1.094 98 S HN 0.606 nan 8.310 nan 0.000 0.473 99 I N 2.694 123.291 120.570 0.044 0.000 2.545 99 I HA 0.585 4.756 4.170 0.001 0.000 0.292 99 I C -1.288 174.866 176.117 0.061 0.000 1.040 99 I CA -0.493 60.845 61.300 0.063 0.000 1.068 99 I CB 1.759 39.766 38.000 0.013 0.000 1.251 99 I HN 0.758 nan 8.210 nan 0.000 0.424 100 E N 5.909 126.167 120.200 0.096 0.000 2.266 100 E HA 0.469 4.819 4.350 0.001 0.000 0.268 100 E C -1.432 175.237 176.600 0.114 0.000 0.879 100 E CA -0.699 55.749 56.400 0.080 0.000 0.762 100 E CB 2.359 32.102 29.700 0.071 0.000 1.199 100 E HN 0.498 nan 8.360 nan 0.000 0.422 101 c N 1.171 119.824 118.600 0.089 0.000 2.564 101 c HA 0.836 5.407 4.570 0.001 0.000 0.381 101 c C -0.118 174.054 174.090 0.137 0.000 1.297 101 c CA -0.363 56.041 56.329 0.124 0.000 1.846 101 c CB 0.420 42.955 42.510 0.042 0.000 2.198 101 c HN 1.035 nan 8.230 nan 0.000 0.507 102 c N -0.329 118.389 118.600 0.197 0.000 3.165 102 c HA 0.662 5.232 4.570 0.001 0.000 0.345 102 c C -1.297 172.875 174.090 0.136 0.000 1.367 102 c CA -0.925 55.500 56.329 0.160 0.000 1.205 102 c CB 1.019 43.581 42.510 0.087 0.000 1.447 102 c HN 0.942 nan 8.230 nan 0.000 0.451 103 R N 0.623 121.157 120.500 0.057 0.000 2.687 103 R HA 0.649 4.990 4.340 0.001 0.000 0.264 103 R C -0.947 175.367 176.300 0.024 0.000 1.715 103 R CA 0.168 56.258 56.100 -0.017 0.000 1.633 103 R CB 1.515 31.768 30.300 -0.079 0.000 1.353 103 R HN 0.910 nan 8.270 nan 0.000 0.653 104 T N -0.049 114.512 114.554 0.012 0.000 2.868 104 T HA 0.273 4.624 4.350 0.001 0.000 0.306 104 T C -0.774 173.923 174.700 -0.006 0.000 1.224 104 T CA -0.781 61.331 62.100 0.020 0.000 1.012 104 T CB 1.785 70.664 68.868 0.018 0.000 1.221 104 T HN 0.200 nan 8.240 nan 0.000 0.499 105 N N 1.992 120.692 118.700 -0.001 0.000 2.458 105 N HA 0.098 4.839 4.740 0.001 0.000 0.258 105 N C 0.593 176.075 175.510 -0.046 0.000 1.219 105 N CA -0.015 53.022 53.050 -0.022 0.000 0.902 105 N CB 0.127 38.608 38.487 -0.011 0.000 1.076 105 N HN 0.605 nan 8.380 nan 0.000 0.455 106 L N 1.036 122.223 121.223 -0.060 0.000 4.130 106 L HA -0.350 3.991 4.340 0.001 0.000 0.472 106 L C 2.044 178.838 176.870 -0.126 0.000 1.067 106 L CA 0.759 55.540 54.840 -0.099 0.000 0.946 106 L CB -2.873 39.096 42.059 -0.150 0.000 1.844 106 L HN 0.749 nan 8.230 nan 0.000 1.041 107 c N -1.583 116.975 118.600 -0.071 0.000 2.398 107 c HA -0.238 4.332 4.570 0.001 0.000 0.279 107 c C 2.540 176.588 174.090 -0.068 0.000 1.250 107 c CA 1.147 57.443 56.329 -0.055 0.000 1.786 107 c CB -1.023 41.481 42.510 -0.009 0.000 2.018 107 c HN 0.881 nan 8.230 nan 0.000 0.494 108 N N 0.934 119.593 118.700 -0.069 0.000 2.494 108 N HA -0.131 4.609 4.740 0.001 0.000 0.182 108 N C 1.740 177.189 175.510 -0.101 0.000 1.076 108 N CA 1.265 54.282 53.050 -0.055 0.000 0.908 108 N CB -0.824 37.634 38.487 -0.048 0.000 0.967 108 N HN 0.829 nan 8.380 nan 0.000 0.449 109 Q N -0.874 118.761 119.800 -0.274 0.000 2.378 109 Q HA -0.049 4.292 4.340 0.001 0.000 0.205 109 Q C -0.323 175.435 176.000 -0.404 0.000 0.954 109 Q CA 0.720 56.213 55.803 -0.517 0.000 0.901 109 Q CB 0.144 28.362 28.738 -0.866 0.000 0.981 109 Q HN 0.412 nan 8.270 nan 0.000 0.483 110 Y N -0.096 120.146 120.300 -0.097 0.000 2.480 110 Y HA 0.379 4.929 4.550 0.001 0.000 0.356 110 Y C -0.849 175.033 175.900 -0.029 0.000 0.922 110 Y CA -0.726 57.334 58.100 -0.068 0.000 1.146 110 Y CB 0.129 38.550 38.460 -0.065 0.000 1.185 110 Y HN -0.085 nan 8.280 nan 0.000 0.624 111 L N 2.169 123.450 121.223 0.096 0.000 2.287 111 L HA 0.475 4.816 4.340 0.001 0.000 0.287 111 L C -0.390 176.526 176.870 0.076 0.000 1.022 111 L CA -0.643 54.242 54.840 0.075 0.000 0.814 111 L CB 1.329 43.422 42.059 0.058 0.000 1.217 111 L HN 0.116 nan 8.230 nan 0.000 0.420 112 Q N 4.555 124.395 119.800 0.066 0.000 2.560 112 Q HA 0.377 4.717 4.340 0.001 0.000 0.238 112 Q C -2.299 173.732 176.000 0.051 0.000 1.079 112 Q CA -1.846 53.991 55.803 0.056 0.000 0.866 112 Q CB 0.916 29.679 28.738 0.042 0.000 1.153 112 Q HN 0.307 nan 8.270 nan 0.000 0.530 113 P HA 0.217 nan 4.420 nan 0.000 0.274 113 P C -0.503 176.825 177.300 0.045 0.000 1.231 113 P CA -0.166 62.967 63.100 0.055 0.000 0.790 113 P CB 0.839 32.580 31.700 0.068 0.000 0.951 114 T N -0.572 114.004 114.554 0.038 0.000 2.841 114 T HA 0.503 4.853 4.350 0.001 0.000 0.283 114 T C 0.149 174.867 174.700 0.030 0.000 1.000 114 T CA -1.006 61.113 62.100 0.032 0.000 0.977 114 T CB 0.539 69.422 68.868 0.026 0.000 0.979 114 T HN 0.137 nan 8.240 nan 0.000 0.446 115 L N 3.940 125.180 121.223 0.029 0.000 2.525 115 L HA 0.211 4.551 4.340 0.001 0.000 0.278 115 L C -0.962 175.921 176.870 0.021 0.000 1.218 115 L CA -1.411 53.445 54.840 0.026 0.000 0.878 115 L CB -0.206 41.869 42.059 0.026 0.000 1.127 115 L HN 0.615 nan 8.230 nan 0.000 0.492 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.109 63.100 0.016 0.000 0.800 116 P CB 0.000 31.708 31.700 0.014 0.000 0.726