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 2qj9_1_D DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDDQGET TLASGcMKYE DATA SEQUENCE GSDFQcRDTP IPHQRRSIEc cRTNLcNQYL QPTLPPVVIG PFF 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 0.000 174.738 174.700 0.063 0.000 1.109 32 T CA 0.000 62.122 62.100 0.037 0.000 1.349 32 T CB 0.000 68.874 68.868 0.010 0.000 0.612 33 L N 3.542 124.804 121.223 0.065 0.000 2.461 33 L HA 0.404 4.745 4.340 0.002 0.000 0.272 33 L C -1.565 175.372 176.870 0.111 0.000 1.197 33 L CA -1.795 53.088 54.840 0.071 0.000 0.836 33 L CB 0.305 42.398 42.059 0.057 0.000 1.105 33 L HN 0.579 nan 8.230 nan 0.000 0.477 34 P HA -0.008 nan 4.420 nan 0.000 0.271 34 P C -0.380 176.932 177.300 0.020 0.000 1.220 34 P CA 0.115 63.202 63.100 -0.021 0.000 0.768 34 P CB 0.413 32.083 31.700 -0.051 0.000 0.848 35 F N 1.401 121.328 119.950 -0.038 0.000 2.746 35 F HA 0.456 4.983 4.527 0.001 0.000 0.320 35 F C -0.434 175.341 175.800 -0.041 0.000 1.097 35 F CA -0.724 57.251 58.000 -0.042 0.000 1.195 35 F CB 0.117 39.085 39.000 -0.053 0.000 1.056 35 F HN 0.007 nan 8.300 nan 0.000 0.562 36 L N 2.362 123.215 121.223 -0.616 0.000 2.346 36 L HA 0.539 4.880 4.340 0.002 0.000 0.276 36 L C -0.614 176.099 176.870 -0.261 0.000 1.006 36 L CA -0.995 53.555 54.840 -0.485 0.000 0.817 36 L CB 1.698 43.314 42.059 -0.738 0.000 1.272 36 L HN 0.139 nan 8.230 nan 0.000 0.421 37 K N 3.840 124.136 120.400 -0.174 0.000 2.244 37 K HA 0.688 5.009 4.320 0.002 0.000 0.260 37 K C -1.583 174.899 176.600 -0.196 0.000 0.951 37 K CA -0.473 55.712 56.287 -0.170 0.000 0.826 37 K CB 1.030 33.438 32.500 -0.153 0.000 1.108 37 K HN 0.738 nan 8.250 nan 0.000 0.433 38 c N 2.771 121.247 118.600 -0.208 0.000 2.779 38 c HA 0.443 5.015 4.570 0.002 0.000 0.314 38 c C -0.921 173.011 174.090 -0.263 0.000 1.231 38 c CA -1.161 55.044 56.329 -0.208 0.000 1.652 38 c CB 0.487 42.916 42.510 -0.135 0.000 2.198 38 c HN 0.730 nan 8.230 nan 0.000 0.483 39 Y N 1.089 121.326 120.300 -0.105 0.000 2.336 39 Y HA 0.452 5.003 4.550 0.002 0.000 0.331 39 Y C 1.033 176.848 175.900 -0.142 0.000 1.211 39 Y CA -0.080 57.955 58.100 -0.109 0.000 1.346 39 Y CB 0.537 38.930 38.460 -0.112 0.000 1.271 39 Y HN 0.924 nan 8.280 nan 0.000 0.538 40 c N 0.110 118.755 118.600 0.074 0.000 2.889 40 c HA 0.906 5.477 4.570 0.002 0.000 0.307 40 c C -0.274 173.820 174.090 0.007 0.000 1.251 40 c CA -1.146 55.174 56.329 -0.015 0.000 1.593 40 c CB 1.349 43.844 42.510 -0.025 0.000 2.104 40 c HN 0.799 nan 8.230 nan 0.000 0.476 41 S N 0.277 115.975 115.700 -0.003 0.000 2.616 41 S HA 0.571 5.042 4.470 0.002 0.000 0.276 41 S C 0.480 175.084 174.600 0.007 0.000 1.159 41 S CA 0.969 59.168 58.200 -0.002 0.000 1.000 41 S CB 0.489 63.680 63.200 -0.015 0.000 1.117 41 S HN 3.018 nan 8.310 nan 0.000 0.464 42 G N 4.268 113.045 108.800 -0.038 0.000 2.550 42 G HA2 -0.247 3.714 3.960 0.002 0.000 0.233 42 G HA3 -0.247 3.714 3.960 0.002 0.000 0.233 42 G C 0.440 175.187 174.900 -0.254 0.000 1.170 42 G CA 0.510 45.523 45.100 -0.145 0.000 0.693 42 G HN 0.820 nan 8.290 nan 0.000 0.512 43 H N 0.410 119.515 119.070 0.059 0.000 2.487 43 H HA 0.354 4.911 4.556 0.002 0.000 0.290 43 H C 0.861 176.219 175.328 0.050 0.000 1.081 43 H CA 0.049 56.154 56.048 0.095 0.000 1.116 43 H CB -0.206 29.695 29.762 0.232 0.000 1.560 43 H HN 0.438 nan 8.280 nan 0.000 0.548 44 c N 4.586 123.236 118.600 0.084 0.000 2.611 44 c HA 0.055 4.626 4.570 0.002 0.000 0.416 44 c C -1.093 173.030 174.090 0.055 0.000 1.366 44 c CA -0.950 55.410 56.329 0.051 0.000 1.761 44 c CB 0.272 42.796 42.510 0.023 0.000 2.619 44 c HN 0.412 nan 8.230 nan 0.000 0.606 45 P HA 0.076 nan 4.420 nan 0.000 0.269 45 P C 0.065 177.380 177.300 0.026 0.000 1.215 45 P CA 0.225 63.349 63.100 0.040 0.000 0.780 45 P CB 0.572 32.291 31.700 0.031 0.000 0.898 46 D N 0.080 120.494 120.400 0.023 0.000 2.351 46 D HA -0.136 4.505 4.640 0.002 0.000 0.216 46 D C 0.699 177.006 176.300 0.011 0.000 0.968 46 D CA 1.076 55.086 54.000 0.015 0.000 0.899 46 D CB -0.174 40.634 40.800 0.014 0.000 0.907 46 D HN 0.454 nan 8.370 nan 0.000 0.514 47 D N -1.014 119.393 120.400 0.011 0.000 2.424 47 D HA 0.183 4.825 4.640 0.002 0.000 0.220 47 D C 0.138 176.441 176.300 0.004 0.000 1.150 47 D CA -0.406 53.598 54.000 0.007 0.000 0.831 47 D CB -0.520 40.284 40.800 0.006 0.000 0.981 47 D HN 0.004 nan 8.370 nan 0.000 0.500 48 A N 0.428 123.251 122.820 0.006 0.000 2.511 48 A HA 0.378 4.699 4.320 0.002 0.000 0.242 48 A C -0.125 177.460 177.584 0.001 0.000 1.069 48 A CA -0.177 51.861 52.037 0.002 0.000 0.763 48 A CB 0.002 19.006 19.000 0.006 0.000 1.001 48 A HN 0.289 nan 8.150 nan 0.000 0.498 49 I N 2.545 123.113 120.570 -0.003 0.000 2.339 49 I HA 0.257 4.428 4.170 0.002 0.000 0.290 49 I C 0.249 176.368 176.117 0.004 0.000 0.994 49 I CA 0.194 61.493 61.300 -0.001 0.000 1.191 49 I CB 0.930 38.926 38.000 -0.007 0.000 1.343 49 I HN 0.741 nan 8.210 nan 0.000 0.458 50 N N 4.885 123.592 118.700 0.012 0.000 2.693 50 N HA -0.293 4.448 4.740 0.002 0.000 0.249 50 N C -0.102 175.439 175.510 0.051 0.000 1.119 50 N CA 1.204 54.271 53.050 0.028 0.000 0.717 50 N CB -1.420 37.085 38.487 0.031 0.000 1.071 50 N HN 0.822 nan 8.380 nan 0.000 0.555 51 N N -2.413 116.310 118.700 0.039 0.000 2.780 51 N HA -0.185 4.556 4.740 0.002 0.000 0.248 51 N C -0.772 174.788 175.510 0.084 0.000 1.102 51 N CA 1.490 54.577 53.050 0.061 0.000 0.697 51 N CB -0.954 37.579 38.487 0.077 0.000 1.028 51 N HN 0.692 nan 8.380 nan 0.000 0.554 52 T N -3.093 111.466 114.554 0.008 0.000 2.916 52 T HA 0.843 5.195 4.350 0.002 0.000 0.292 52 T C 0.186 174.847 174.700 -0.065 0.000 1.055 52 T CA -0.382 61.674 62.100 -0.073 0.000 1.009 52 T CB 2.237 71.011 68.868 -0.156 0.000 1.118 52 T HN 0.451 nan 8.240 nan 0.000 0.497 53 c N 0.739 119.285 118.600 -0.090 0.000 3.171 53 c HA 0.932 5.503 4.570 0.002 0.000 0.308 53 c C -0.551 173.485 174.090 -0.089 0.000 1.334 53 c CA -1.386 54.904 56.329 -0.065 0.000 1.473 53 c CB 0.158 42.644 42.510 -0.040 0.000 1.866 53 c HN 1.265 nan 8.230 nan 0.000 0.465 54 I N -0.364 120.162 120.570 -0.073 0.000 2.740 54 I HA 0.916 5.087 4.170 0.002 0.000 0.303 54 I C -0.250 175.809 176.117 -0.097 0.000 1.044 54 I CA -0.320 60.921 61.300 -0.099 0.000 1.064 54 I CB 2.100 40.050 38.000 -0.082 0.000 1.249 54 I HN 0.948 nan 8.210 nan 0.000 0.433 55 T N 1.261 115.717 114.554 -0.165 0.000 2.786 55 T HA 0.270 4.622 4.350 0.002 0.000 0.316 55 T C -0.436 174.076 174.700 -0.313 0.000 1.503 55 T CA -0.515 61.491 62.100 -0.158 0.000 1.019 55 T CB 1.444 70.260 68.868 -0.088 0.000 1.415 55 T HN 0.932 nan 8.240 nan 0.000 0.496 56 N N 0.776 119.370 118.700 -0.176 0.000 2.236 56 N HA 0.266 5.007 4.740 0.002 0.000 0.196 56 N C 1.005 176.466 175.510 -0.082 0.000 1.114 56 N CA 0.647 53.601 53.050 -0.161 0.000 0.859 56 N CB 0.347 38.871 38.487 0.061 0.000 0.982 56 N HN 0.606 nan 8.380 nan 0.000 0.493 57 G N -0.529 108.234 108.800 -0.062 0.000 2.754 57 G HA2 0.252 4.213 3.960 0.002 0.000 0.210 57 G HA3 0.252 4.213 3.960 0.002 0.000 0.210 57 G C -0.392 174.350 174.900 -0.265 0.000 2.092 57 G CA -0.248 44.872 45.100 0.033 0.000 0.766 57 G HN 0.336 nan 8.290 nan 0.000 0.745 58 H N -1.513 117.621 119.070 0.106 0.000 2.928 58 H HA 0.388 4.945 4.556 0.002 0.000 0.371 58 H C -0.917 174.465 175.328 0.090 0.000 1.186 58 H CA -0.808 55.299 56.048 0.100 0.000 1.134 58 H CB 1.663 31.506 29.762 0.135 0.000 1.824 58 H HN 0.373 nan 8.280 nan 0.000 0.554 59 c N 2.521 121.234 118.600 0.188 0.000 2.466 59 c HA 0.469 5.040 4.570 0.002 0.000 0.379 59 c C 0.190 174.403 174.090 0.205 0.000 1.251 59 c CA -0.601 55.792 56.329 0.107 0.000 2.263 59 c CB -1.305 41.226 42.510 0.034 0.000 2.511 59 c HN 0.624 nan 8.230 nan 0.000 0.573 60 F N 0.240 120.222 119.950 0.054 0.000 2.620 60 F HA 0.890 5.418 4.527 0.001 0.000 0.320 60 F C -0.438 175.382 175.800 0.033 0.000 1.069 60 F CA -1.307 56.711 58.000 0.029 0.000 0.953 60 F CB 1.124 40.117 39.000 -0.012 0.000 1.322 60 F HN 0.711 nan 8.300 nan 0.000 0.479 61 A N 2.889 125.892 122.820 0.305 0.000 2.422 61 A HA 0.789 5.111 4.320 0.002 0.000 0.302 61 A C -1.853 175.901 177.584 0.283 0.000 1.041 61 A CA -0.688 51.468 52.037 0.199 0.000 0.708 61 A CB 1.341 20.399 19.000 0.095 0.000 1.257 61 A HN 1.143 nan 8.150 nan 0.000 0.414 62 I N 2.294 123.026 120.570 0.270 0.000 2.647 62 I HA 0.713 4.884 4.170 0.002 0.000 0.295 62 I C -1.593 174.606 176.117 0.135 0.000 1.078 62 I CA -1.208 60.207 61.300 0.191 0.000 1.048 62 I CB 1.621 39.736 38.000 0.190 0.000 1.239 62 I HN 0.735 nan 8.210 nan 0.000 0.421 63 I N 6.894 127.519 120.570 0.092 0.000 2.465 63 I HA 0.486 4.657 4.170 0.002 0.000 0.291 63 I C -1.309 174.845 176.117 0.062 0.000 1.014 63 I CA 0.028 61.370 61.300 0.071 0.000 1.093 63 I CB 1.389 39.421 38.000 0.053 0.000 1.267 63 I HN 0.750 nan 8.210 nan 0.000 0.431 64 E N 5.010 125.246 120.200 0.059 0.000 2.390 64 E HA 0.392 4.743 4.350 0.002 0.000 0.280 64 E C -1.770 174.856 176.600 0.045 0.000 0.992 64 E CA -1.019 55.412 56.400 0.052 0.000 0.790 64 E CB 1.356 31.094 29.700 0.063 0.000 1.248 64 E HN 0.443 nan 8.360 nan 0.000 0.447 65 E N 1.621 121.844 120.200 0.040 0.000 2.301 65 E HA 0.137 4.488 4.350 0.002 0.000 0.275 65 E C -0.594 176.027 176.600 0.036 0.000 1.030 65 E CA -0.609 55.812 56.400 0.034 0.000 0.852 65 E CB 0.899 30.618 29.700 0.031 0.000 1.060 65 E HN 0.517 nan 8.360 nan 0.000 0.401 66 D N 1.207 121.624 120.400 0.029 0.000 2.398 66 D HA -0.086 4.555 4.640 0.002 0.000 0.264 66 D C 0.660 176.973 176.300 0.023 0.000 1.263 66 D CA -0.363 53.653 54.000 0.027 0.000 1.037 66 D CB 0.286 41.098 40.800 0.019 0.000 1.101 66 D HN 0.431 nan 8.370 nan 0.000 0.551 67 D N -1.820 118.591 120.400 0.017 0.000 2.371 67 D HA -0.153 4.488 4.640 0.002 0.000 0.221 67 D C 1.141 177.444 176.300 0.006 0.000 0.986 67 D CA 0.743 54.749 54.000 0.010 0.000 0.899 67 D CB -0.179 40.622 40.800 0.002 0.000 0.902 67 D HN 0.199 nan 8.370 nan 0.000 0.530 68 Q N -0.269 119.535 119.800 0.007 0.000 2.392 68 Q HA 0.228 4.569 4.340 0.002 0.000 0.203 68 Q C 1.509 177.514 176.000 0.007 0.000 0.917 68 Q CA 0.773 56.579 55.803 0.005 0.000 0.939 68 Q CB 0.520 29.260 28.738 0.003 0.000 1.063 68 Q HN 0.517 nan 8.270 nan 0.000 0.516 69 G N 2.079 110.886 108.800 0.012 0.000 2.141 69 G HA2 -0.295 3.666 3.960 0.002 0.000 0.242 69 G HA3 -0.295 3.666 3.960 0.002 0.000 0.242 69 G C -0.056 174.852 174.900 0.014 0.000 0.982 69 G CA 0.482 45.591 45.100 0.014 0.000 0.662 69 G HN 0.437 nan 8.290 nan 0.000 0.527 70 E N 0.701 120.909 120.200 0.013 0.000 2.249 70 E HA 0.598 4.949 4.350 0.002 0.000 0.280 70 E C 0.434 177.045 176.600 0.017 0.000 1.016 70 E CA -0.062 56.346 56.400 0.013 0.000 0.830 70 E CB 1.064 30.770 29.700 0.009 0.000 1.081 70 E HN 0.386 nan 8.360 nan 0.000 0.395 71 T N 2.478 117.042 114.554 0.017 0.000 2.909 71 T HA 0.493 4.844 4.350 0.002 0.000 0.289 71 T C -0.332 174.381 174.700 0.022 0.000 1.005 71 T CA -0.061 62.053 62.100 0.022 0.000 1.084 71 T CB 0.972 69.853 68.868 0.022 0.000 0.975 71 T HN 0.625 nan 8.240 nan 0.000 0.509 72 T N 2.771 117.344 114.554 0.031 0.000 2.868 72 T HA 0.649 5.000 4.350 0.002 0.000 0.306 72 T C -1.473 173.255 174.700 0.046 0.000 1.224 72 T CA -0.950 61.170 62.100 0.032 0.000 1.012 72 T CB 1.569 70.456 68.868 0.031 0.000 1.221 72 T HN 0.639 nan 8.240 nan 0.000 0.499 73 L N 1.319 122.568 121.223 0.044 0.000 2.410 73 L HA 0.923 5.265 4.340 0.002 0.000 0.270 73 L C -0.771 176.142 176.870 0.071 0.000 0.983 73 L CA -0.676 54.198 54.840 0.056 0.000 0.822 73 L CB 1.062 43.139 42.059 0.031 0.000 1.285 73 L HN 1.228 nan 8.230 nan 0.000 0.409 74 A N 2.742 125.640 122.820 0.130 0.000 2.569 74 A HA 1.007 5.328 4.320 0.002 0.000 0.290 74 A C -1.095 176.590 177.584 0.169 0.000 1.136 74 A CA 0.116 52.260 52.037 0.178 0.000 0.710 74 A CB 1.838 21.028 19.000 0.317 0.000 1.303 74 A HN 1.071 nan 8.150 nan 0.000 0.413 75 S N -1.434 114.311 115.700 0.075 0.000 2.587 75 S HA 0.939 5.410 4.470 0.002 0.000 0.269 75 S C -0.179 174.058 174.600 -0.604 0.000 1.154 75 S CA 0.072 58.080 58.200 -0.319 0.000 0.824 75 S CB 1.081 64.164 63.200 -0.194 0.000 1.118 75 S HN 2.649 nan 8.310 nan 0.000 0.462 76 G N -0.599 107.412 108.800 -1.315 0.000 2.392 76 G HA2 0.451 4.412 3.960 0.002 0.000 0.260 76 G HA3 0.451 4.412 3.960 0.002 0.000 0.260 76 G C -1.590 172.920 174.900 -0.651 0.000 1.226 76 G CA 0.005 44.646 45.100 -0.766 0.000 0.913 76 G HN 1.157 nan 8.290 nan 0.000 0.483 77 c N 0.553 119.070 118.600 -0.137 0.000 2.411 77 c HA 0.869 5.440 4.570 0.002 0.000 0.330 77 c C 0.222 174.495 174.090 0.306 0.000 1.224 77 c CA -0.258 56.117 56.329 0.078 0.000 1.770 77 c CB 0.623 43.147 42.510 0.023 0.000 2.297 77 c HN 0.722 nan 8.230 nan 0.000 0.507 78 M N 3.481 123.261 119.600 0.299 0.000 2.197 78 M HA 0.340 4.821 4.480 0.002 0.000 0.301 78 M C -0.356 176.054 176.300 0.184 0.000 0.987 78 M CA -0.325 55.126 55.300 0.251 0.000 0.921 78 M CB 1.012 33.773 32.600 0.267 0.000 1.569 78 M HN 0.737 nan 8.290 nan 0.000 0.431 79 K N 2.090 122.571 120.400 0.135 0.000 2.380 79 K HA -0.055 4.266 4.320 0.002 0.000 0.267 79 K C 0.226 176.934 176.600 0.180 0.000 0.990 79 K CA 0.215 56.581 56.287 0.131 0.000 0.946 79 K CB 0.680 33.240 32.500 0.099 0.000 0.937 79 K HN 0.715 nan 8.250 nan 0.000 0.491 80 Y N 2.118 122.459 120.300 0.069 0.000 2.200 80 Y HA -0.117 4.433 4.550 0.001 0.000 0.290 80 Y C 0.568 176.528 175.900 0.101 0.000 1.137 80 Y CA 1.359 59.512 58.100 0.089 0.000 1.163 80 Y CB 0.036 38.526 38.460 0.050 0.000 0.988 80 Y HN 0.661 nan 8.280 nan 0.000 0.518 81 E N -0.101 120.132 120.200 0.054 0.000 2.480 81 E HA 0.184 4.535 4.350 0.002 0.000 0.258 81 E C 0.991 177.583 176.600 -0.013 0.000 0.984 81 E CA 0.879 57.272 56.400 -0.012 0.000 0.930 81 E CB -0.157 29.584 29.700 0.069 0.000 0.936 81 E HN 0.671 nan 8.360 nan 0.000 0.466 82 G N 2.981 111.771 108.800 -0.018 0.000 2.179 82 G HA2 -0.380 3.581 3.960 0.002 0.000 0.260 82 G HA3 -0.380 3.581 3.960 0.002 0.000 0.260 82 G C 0.915 175.830 174.900 0.025 0.000 0.977 82 G CA 0.800 45.972 45.100 0.121 0.000 0.641 82 G HN 0.724 nan 8.290 nan 0.000 0.533 83 S N 0.231 115.866 115.700 -0.108 0.000 2.474 83 S HA 0.010 4.481 4.470 0.002 0.000 0.235 83 S C 1.594 176.062 174.600 -0.219 0.000 0.997 83 S CA 1.740 59.865 58.200 -0.125 0.000 0.949 83 S CB -0.177 63.023 63.200 -0.001 0.000 0.766 83 S HN 0.493 nan 8.310 nan 0.000 0.517 84 D N 1.470 121.688 120.400 -0.304 0.000 2.123 84 D HA 0.022 4.663 4.640 0.002 0.000 0.200 84 D C 1.294 177.425 176.300 -0.283 0.000 0.976 84 D CA 0.884 54.673 54.000 -0.352 0.000 0.831 84 D CB -0.573 39.916 40.800 -0.518 0.000 0.974 84 D HN 0.437 nan 8.370 nan 0.000 0.469 85 F N 1.374 121.259 119.950 -0.109 0.000 2.102 85 F HA -0.105 4.423 4.527 0.001 0.000 0.298 85 F C 2.520 178.252 175.800 -0.113 0.000 1.105 85 F CA 1.120 59.063 58.000 -0.095 0.000 1.239 85 F CB -0.725 38.225 39.000 -0.083 0.000 0.991 85 F HN -0.042 nan 8.300 nan 0.000 0.474 86 Q N -1.125 118.701 119.800 0.043 0.000 2.083 86 Q HA -0.144 4.197 4.340 0.002 0.000 0.198 86 Q C 2.443 178.366 176.000 -0.129 0.000 0.969 86 Q CA 1.673 57.434 55.803 -0.071 0.000 0.838 86 Q CB -0.694 27.966 28.738 -0.131 0.000 0.900 86 Q HN 0.411 nan 8.270 nan 0.000 0.436 87 c N 0.397 118.902 118.600 -0.158 0.000 2.440 87 c HA -0.050 4.521 4.570 0.002 0.000 0.278 87 c C 2.652 176.677 174.090 -0.108 0.000 1.295 87 c CA 0.451 56.680 56.329 -0.166 0.000 1.738 87 c CB -0.760 41.596 42.510 -0.256 0.000 1.987 87 c HN 0.429 nan 8.230 nan 0.000 0.492 88 R N 0.128 120.573 120.500 -0.093 0.000 2.066 88 R HA 0.003 4.344 4.340 0.002 0.000 0.232 88 R C 0.543 176.824 176.300 -0.033 0.000 1.131 88 R CA 1.500 57.566 56.100 -0.056 0.000 0.955 88 R CB -0.103 30.165 30.300 -0.054 0.000 0.851 88 R HN 0.526 nan 8.270 nan 0.000 0.432 89 D N -1.674 118.713 120.400 -0.022 0.000 9.948 89 D HA -0.135 4.506 4.640 0.002 0.000 0.354 89 D C -1.197 175.099 176.300 -0.007 0.000 2.964 89 D CA 1.389 55.375 54.000 -0.023 0.000 2.324 89 D CB -0.344 40.434 40.800 -0.037 0.000 1.175 89 D HN 0.209 nan 8.370 nan 0.000 1.063 90 T N 0.552 115.095 114.554 -0.018 0.000 2.875 90 T HA 0.575 4.926 4.350 0.002 0.000 0.284 90 T C -1.312 173.377 174.700 -0.017 0.000 0.995 90 T CA -0.820 61.270 62.100 -0.018 0.000 1.060 90 T CB 1.691 70.537 68.868 -0.036 0.000 0.967 90 T HN 0.290 nan 8.240 nan 0.000 0.476 91 P HA 0.062 nan 4.420 nan 0.000 0.220 91 P C 0.204 177.504 177.300 -0.000 0.000 1.148 91 P CA 0.917 64.016 63.100 -0.003 0.000 0.803 91 P CB 0.145 31.846 31.700 0.002 0.000 0.782 92 I N 1.624 122.190 120.570 -0.007 0.000 2.862 92 I HA 0.250 4.421 4.170 0.002 0.000 0.285 92 I C -2.090 173.994 176.117 -0.055 0.000 1.339 92 I CA -1.925 59.373 61.300 -0.003 0.000 1.002 92 I CB 1.042 39.065 38.000 0.039 0.000 1.618 92 I HN -0.093 nan 8.210 nan 0.000 0.593 93 P HA 0.181 nan 4.420 nan 0.000 0.274 93 P C 0.686 177.913 177.300 -0.123 0.000 1.256 93 P CA -0.072 62.925 63.100 -0.173 0.000 0.795 93 P CB 0.844 32.482 31.700 -0.103 0.000 1.038 94 H N -0.739 118.337 119.070 0.010 0.000 2.321 94 H HA -0.122 4.435 4.556 0.002 0.000 0.295 94 H C 0.528 175.863 175.328 0.012 0.000 1.102 94 H CA 1.528 57.581 56.048 0.008 0.000 1.266 94 H CB -0.315 29.449 29.762 0.002 0.000 1.363 94 H HN 0.480 nan 8.280 nan 0.000 0.492 95 Q N 0.367 120.245 119.800 0.130 0.000 2.274 95 Q HA 0.344 4.686 4.340 0.002 0.000 0.260 95 Q C -0.185 175.844 176.000 0.049 0.000 0.974 95 Q CA -0.480 55.371 55.803 0.079 0.000 0.876 95 Q CB 1.876 30.658 28.738 0.073 0.000 1.297 95 Q HN 0.163 nan 8.270 nan 0.000 0.446 96 R N 2.056 122.581 120.500 0.042 0.000 2.585 96 R HA 0.219 4.560 4.340 0.002 0.000 0.275 96 R C -0.106 176.213 176.300 0.031 0.000 1.018 96 R CA 0.496 56.615 56.100 0.033 0.000 1.072 96 R CB 0.249 30.568 30.300 0.032 0.000 0.953 96 R HN 0.647 nan 8.270 nan 0.000 0.419 97 R N -0.499 120.015 120.500 0.024 0.000 2.716 97 R HA 0.529 4.870 4.340 0.002 0.000 0.271 97 R C -1.575 174.737 176.300 0.020 0.000 1.028 97 R CA -0.975 55.140 56.100 0.025 0.000 0.883 97 R CB 1.824 32.138 30.300 0.023 0.000 1.250 97 R HN 0.453 nan 8.270 nan 0.000 0.465 98 S N 1.315 117.031 115.700 0.026 0.000 2.720 98 S HA 0.418 4.889 4.470 0.002 0.000 0.278 98 S C -1.171 173.448 174.600 0.032 0.000 1.172 98 S CA -0.800 57.414 58.200 0.023 0.000 1.019 98 S CB 0.895 64.111 63.200 0.027 0.000 1.049 98 S HN 0.592 nan 8.310 nan 0.000 0.483 99 I N 4.011 124.589 120.570 0.013 0.000 2.392 99 I HA 0.586 4.757 4.170 0.002 0.000 0.295 99 I C -0.527 175.608 176.117 0.029 0.000 0.985 99 I CA -0.309 61.003 61.300 0.020 0.000 1.221 99 I CB 1.076 39.039 38.000 -0.062 0.000 1.366 99 I HN 0.681 nan 8.210 nan 0.000 0.467 100 E N 5.941 126.187 120.200 0.077 0.000 2.277 100 E HA 0.502 4.853 4.350 0.002 0.000 0.266 100 E C -1.568 175.097 176.600 0.108 0.000 0.901 100 E CA -0.798 55.644 56.400 0.070 0.000 0.782 100 E CB 2.368 32.113 29.700 0.074 0.000 1.228 100 E HN 0.507 nan 8.360 nan 0.000 0.424 101 c N 1.328 119.973 118.600 0.075 0.000 2.712 101 c HA 0.744 5.315 4.570 0.002 0.000 0.308 101 c C -0.162 174.011 174.090 0.139 0.000 1.201 101 c CA -0.627 55.764 56.329 0.103 0.000 1.554 101 c CB 0.144 42.618 42.510 -0.060 0.000 2.117 101 c HN 0.974 nan 8.230 nan 0.000 0.480 102 c N 1.033 119.755 118.600 0.204 0.000 3.323 102 c HA 0.766 5.337 4.570 0.002 0.000 0.324 102 c C -0.296 173.933 174.090 0.232 0.000 1.428 102 c CA -0.803 55.650 56.329 0.207 0.000 1.368 102 c CB 1.536 44.139 42.510 0.155 0.000 1.731 102 c HN 0.959 nan 8.230 nan 0.000 0.455 103 R N 0.517 121.126 120.500 0.181 0.000 2.661 103 R HA 0.346 4.687 4.340 0.002 0.000 0.429 103 R C -0.361 176.016 176.300 0.129 0.000 1.044 103 R CA 0.190 56.372 56.100 0.137 0.000 1.065 103 R CB 0.995 31.381 30.300 0.144 0.000 1.377 103 R HN 0.988 nan 8.270 nan 0.000 0.600 104 T N -2.433 112.186 114.554 0.108 0.000 2.907 104 T HA 0.340 4.691 4.350 0.002 0.000 0.292 104 T C -0.011 174.731 174.700 0.070 0.000 1.043 104 T CA -0.987 61.174 62.100 0.100 0.000 1.003 104 T CB 1.767 70.692 68.868 0.095 0.000 1.084 104 T HN -0.091 nan 8.240 nan 0.000 0.483 105 N N 2.142 120.872 118.700 0.049 0.000 2.301 105 N HA 0.006 4.747 4.740 0.002 0.000 0.267 105 N C 0.983 176.494 175.510 0.001 0.000 1.304 105 N CA 0.395 53.444 53.050 -0.002 0.000 0.851 105 N CB -0.399 38.084 38.487 -0.006 0.000 1.070 105 N HN 0.840 nan 8.380 nan 0.000 0.483 106 L N -0.067 121.113 121.223 -0.072 0.000 4.496 106 L HA -0.359 3.982 4.340 0.002 0.000 0.419 106 L C 1.780 178.717 176.870 0.112 0.000 1.139 106 L CA 0.457 55.242 54.840 -0.091 0.000 0.975 106 L CB -2.398 39.566 42.059 -0.158 0.000 2.099 106 L HN 0.751 nan 8.230 nan 0.000 0.818 107 c N -0.900 117.775 118.600 0.125 0.000 2.432 107 c HA -0.040 4.531 4.570 0.002 0.000 0.282 107 c C 2.340 176.544 174.090 0.189 0.000 1.388 107 c CA 0.728 57.188 56.329 0.218 0.000 1.777 107 c CB -1.128 41.489 42.510 0.178 0.000 1.882 107 c HN 0.838 nan 8.230 nan 0.000 0.520 108 N N 2.487 121.260 118.700 0.122 0.000 2.609 108 N HA -0.189 4.552 4.740 0.002 0.000 0.190 108 N C 1.624 177.151 175.510 0.029 0.000 1.157 108 N CA 1.442 54.541 53.050 0.082 0.000 0.918 108 N CB -0.983 37.520 38.487 0.027 0.000 0.978 108 N HN 0.927 nan 8.380 nan 0.000 0.448 109 Q N -0.677 119.111 119.800 -0.021 0.000 2.378 109 Q HA -0.089 4.253 4.340 0.002 0.000 0.205 109 Q C 0.496 176.278 176.000 -0.364 0.000 0.954 109 Q CA 0.764 56.404 55.803 -0.271 0.000 0.901 109 Q CB -0.349 28.130 28.738 -0.431 0.000 0.981 109 Q HN 0.404 nan 8.270 nan 0.000 0.483 110 Y N 0.105 120.431 120.300 0.042 0.000 2.462 110 Y HA 0.244 4.795 4.550 0.002 0.000 0.261 110 Y C 0.133 176.052 175.900 0.030 0.000 1.146 110 Y CA -0.620 57.499 58.100 0.031 0.000 1.283 110 Y CB 0.606 39.089 38.460 0.038 0.000 1.090 110 Y HN 0.060 nan 8.280 nan 0.000 0.526 111 L N 1.305 122.610 121.223 0.136 0.000 2.360 111 L HA 0.139 4.480 4.340 0.002 0.000 0.276 111 L C -0.021 176.891 176.870 0.069 0.000 1.121 111 L CA 0.200 55.102 54.840 0.103 0.000 0.845 111 L CB 0.637 42.752 42.059 0.095 0.000 1.143 111 L HN 0.215 nan 8.230 nan 0.000 0.452 112 Q N 4.735 124.575 119.800 0.067 0.000 3.075 112 Q HA 0.303 4.644 4.340 0.002 0.000 0.318 112 Q C -2.093 173.934 176.000 0.046 0.000 0.907 112 Q CA -1.493 54.339 55.803 0.049 0.000 0.882 112 Q CB 1.124 29.889 28.738 0.046 0.000 1.386 112 Q HN 0.472 nan 8.270 nan 0.000 0.408 113 P HA 0.092 nan 4.420 nan 0.000 0.272 113 P C -0.399 176.924 177.300 0.039 0.000 1.240 113 P CA -0.096 63.032 63.100 0.048 0.000 0.791 113 P CB 1.046 32.780 31.700 0.057 0.000 0.978 114 T N 1.609 116.183 114.554 0.034 0.000 2.848 114 T HA 0.284 4.635 4.350 0.002 0.000 0.285 114 T C -0.290 174.426 174.700 0.027 0.000 0.995 114 T CA -0.496 61.621 62.100 0.029 0.000 0.970 114 T CB 0.556 69.439 68.868 0.025 0.000 0.976 114 T HN 0.115 nan 8.240 nan 0.000 0.441 115 L N 6.404 127.643 121.223 0.026 0.000 2.525 115 L HA 0.245 4.586 4.340 0.002 0.000 0.278 115 L C -1.615 175.268 176.870 0.023 0.000 1.218 115 L CA -1.386 53.469 54.840 0.026 0.000 0.878 115 L CB -0.343 41.731 42.059 0.025 0.000 1.127 115 L HN 0.441 nan 8.230 nan 0.000 0.492 116 P HA 0.138 nan 4.420 nan 0.000 0.268 116 P C -2.594 174.719 177.300 0.021 0.000 1.208 116 P CA -1.005 62.107 63.100 0.020 0.000 0.777 116 P CB -0.467 31.245 31.700 0.020 0.000 0.875 117 P HA 0.079 nan 4.420 nan 0.000 0.272 117 P C -0.195 177.120 177.300 0.025 0.000 1.230 117 P CA -0.114 62.999 63.100 0.021 0.000 0.788 117 P CB 0.525 32.235 31.700 0.018 0.000 0.949 118 V N 1.914 121.843 119.914 0.025 0.000 2.686 118 V HA 0.120 4.241 4.120 0.002 0.000 0.295 118 V C 0.191 176.305 176.094 0.034 0.000 1.057 118 V CA -0.439 61.879 62.300 0.029 0.000 1.012 118 V CB 1.611 33.449 31.823 0.024 0.000 1.006 118 V HN 0.217 nan 8.190 nan 0.000 0.477 119 V N 6.857 126.798 119.914 0.045 0.000 2.539 119 V HA 0.472 4.594 4.120 0.002 0.000 0.292 119 V C 0.048 176.173 176.094 0.051 0.000 1.045 119 V CA -0.424 61.910 62.300 0.056 0.000 0.945 119 V CB 1.560 33.435 31.823 0.086 0.000 0.993 119 V HN 0.596 nan 8.190 nan 0.000 0.464 120 I N 3.122 123.720 120.570 0.047 0.000 2.493 120 I HA 0.836 5.007 4.170 0.002 0.000 0.298 120 I C 0.489 176.629 176.117 0.039 0.000 0.998 120 I CA -0.302 61.017 61.300 0.032 0.000 1.137 120 I CB 1.801 39.813 38.000 0.020 0.000 1.310 120 I HN 0.880 nan 8.210 nan 0.000 0.445 121 G N 6.098 114.901 108.800 0.006 0.000 2.697 121 G HA2 -0.024 3.938 3.960 0.002 0.000 0.684 121 G HA3 -0.024 3.938 3.960 0.002 0.000 0.684 121 G C -2.714 172.137 174.900 -0.081 0.000 1.274 121 G CA -0.949 44.135 45.100 -0.028 0.000 0.806 121 G HN 0.511 nan 8.290 nan 0.000 0.644 122 P HA 0.395 nan 4.420 nan 0.000 0.235 122 P C -0.016 177.035 177.300 -0.415 0.000 1.725 122 P CA 0.123 62.996 63.100 -0.378 0.000 0.894 122 P CB -0.257 31.127 31.700 -0.527 0.000 1.704 123 F N -1.063 118.938 119.950 0.085 0.000 2.017 123 F HA 0.319 4.847 4.527 0.002 0.000 0.245 123 F C 1.000 176.739 175.800 -0.102 0.000 1.060 123 F CA 0.167 58.217 58.000 0.083 0.000 1.231 123 F CB -0.213 39.053 39.000 0.442 0.000 1.527 123 F HN -0.237 nan 8.300 nan 0.000 0.636 124 F N 0.000 120.085 119.950 0.225 0.000 2.286 124 F HA 0.000 4.528 4.527 0.002 0.000 0.279 124 F CA 0.000 58.074 58.000 0.124 0.000 1.383 124 F CB 0.000 39.056 39.000 0.093 0.000 1.145 124 F HN 0.000 nan 8.300 nan 0.000 0.574