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 2qjb_1_D DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS HHcPEDAINN TcITNGHcFT MIEEDDQGET TLTSGcLGLE DATA SEQUENCE GSDFQcRDTP IPHQRRSIEc cRTNLcNQYL QPTLPPVVIG 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 0.000 174.745 174.700 0.075 0.000 1.109 32 T CA 0.000 62.134 62.100 0.057 0.000 1.349 32 T CB 0.000 68.917 68.868 0.082 0.000 0.612 33 L N 3.781 125.051 121.223 0.079 0.000 2.461 33 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 33 L C -1.709 175.245 176.870 0.141 0.000 1.197 33 L CA -1.654 53.238 54.840 0.085 0.000 0.836 33 L CB -0.502 41.600 42.059 0.071 0.000 1.105 33 L HN 0.432 nan 8.230 nan 0.000 0.477 34 P HA 0.039 nan 4.420 nan 0.000 0.268 34 P C -0.265 177.082 177.300 0.078 0.000 1.204 34 P CA 0.238 63.353 63.100 0.026 0.000 0.768 34 P CB 0.250 31.934 31.700 -0.027 0.000 0.842 35 F N 1.091 121.025 119.950 -0.027 0.000 2.915 35 F HA 0.440 4.967 4.527 0.000 0.000 0.347 35 F C -0.760 175.020 175.800 -0.034 0.000 1.104 35 F CA -0.695 57.287 58.000 -0.029 0.000 1.126 35 F CB 0.026 39.008 39.000 -0.030 0.000 1.145 35 F HN 0.038 nan 8.300 nan 0.000 0.541 36 L N 2.584 123.359 121.223 -0.746 0.000 2.333 36 L HA 0.536 4.876 4.340 -0.000 0.000 0.280 36 L C -0.578 176.104 176.870 -0.313 0.000 1.004 36 L CA -0.675 53.794 54.840 -0.619 0.000 0.820 36 L CB 1.610 43.111 42.059 -0.931 0.000 1.247 36 L HN 0.128 nan 8.230 nan 0.000 0.416 37 K N 4.662 124.936 120.400 -0.211 0.000 2.183 37 K HA 0.648 4.968 4.320 -0.000 0.000 0.274 37 K C -1.513 174.957 176.600 -0.216 0.000 1.009 37 K CA -0.475 55.698 56.287 -0.191 0.000 0.888 37 K CB 0.755 33.153 32.500 -0.170 0.000 1.078 37 K HN 0.813 nan 8.250 nan 0.000 0.459 38 c N 2.699 121.168 118.600 -0.219 0.000 2.971 38 c HA 0.445 5.015 4.570 -0.000 0.000 0.310 38 c C -0.859 173.065 174.090 -0.278 0.000 1.285 38 c CA -1.302 54.890 56.329 -0.228 0.000 1.593 38 c CB 0.379 42.817 42.510 -0.121 0.000 2.076 38 c HN 0.710 nan 8.230 nan 0.000 0.472 39 Y N 0.838 121.069 120.300 -0.115 0.000 2.326 39 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 39 Y C 1.004 176.812 175.900 -0.154 0.000 1.240 39 Y CA -0.143 57.882 58.100 -0.125 0.000 1.365 39 Y CB 0.593 38.972 38.460 -0.135 0.000 1.289 39 Y HN 0.934 nan 8.280 nan 0.000 0.548 40 c N -0.507 118.117 118.600 0.041 0.000 2.698 40 c HA 0.735 5.305 4.570 -0.000 0.000 0.309 40 c C 0.591 174.647 174.090 -0.056 0.000 1.186 40 c CA -0.522 55.781 56.329 -0.043 0.000 1.474 40 c CB 1.295 43.792 42.510 -0.022 0.000 2.020 40 c HN 0.870 nan 8.230 nan 0.000 0.474 41 S N -0.630 115.021 115.700 -0.082 0.000 2.877 41 S HA 0.239 4.709 4.470 -0.000 0.000 0.230 41 S C 1.302 175.718 174.600 -0.307 0.000 0.999 41 S CA 0.248 58.349 58.200 -0.164 0.000 0.866 41 S CB -0.025 63.111 63.200 -0.107 0.000 0.819 41 S HN 0.928 nan 8.310 nan 0.000 0.607 42 H N -0.651 118.333 119.070 -0.144 0.000 2.874 42 H HA 0.291 4.847 4.556 0.000 0.000 0.264 42 H C 0.140 175.299 175.328 -0.281 0.000 1.007 42 H CA 0.235 56.135 56.048 -0.246 0.000 1.207 42 H CB 0.281 29.851 29.762 -0.320 0.000 1.487 42 H HN 0.396 nan 8.280 nan 0.000 0.505 43 H N 0.230 119.398 119.070 0.164 0.000 2.550 43 H HA 0.142 4.698 4.556 -0.000 0.000 0.304 43 H C 0.297 175.688 175.328 0.104 0.000 1.086 43 H CA -0.257 55.895 56.048 0.175 0.000 1.089 43 H CB -0.450 29.515 29.762 0.338 0.000 1.528 43 H HN 0.135 nan 8.280 nan 0.000 0.539 44 c N 3.751 122.415 118.600 0.106 0.000 2.644 44 c HA 0.162 4.732 4.570 -0.000 0.000 0.417 44 c C -1.205 172.924 174.090 0.066 0.000 1.304 44 c CA -0.930 55.435 56.329 0.060 0.000 2.035 44 c CB 0.854 43.367 42.510 0.005 0.000 2.673 44 c HN 0.419 nan 8.230 nan 0.000 0.602 45 P HA 0.181 nan 4.420 nan 0.000 0.272 45 P C -0.075 177.241 177.300 0.026 0.000 1.230 45 P CA 0.053 63.179 63.100 0.043 0.000 0.788 45 P CB 0.576 32.295 31.700 0.032 0.000 0.949 46 E N 0.387 120.601 120.200 0.025 0.000 2.516 46 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 46 E C 0.534 177.139 176.600 0.009 0.000 1.069 46 E CA 0.910 57.320 56.400 0.016 0.000 0.876 46 E CB -0.363 29.348 29.700 0.018 0.000 0.843 46 E HN 0.516 nan 8.360 nan 0.000 0.530 47 D N -0.541 119.864 120.400 0.008 0.000 2.571 47 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 47 D C 0.037 176.335 176.300 -0.003 0.000 1.267 47 D CA -0.505 53.496 54.000 0.002 0.000 0.823 47 D CB -0.321 40.481 40.800 0.003 0.000 1.056 47 D HN 0.034 nan 8.370 nan 0.000 0.494 48 A N 1.072 123.890 122.820 -0.003 0.000 2.511 48 A HA 0.435 4.755 4.320 -0.000 0.000 0.242 48 A C 0.446 178.022 177.584 -0.013 0.000 1.069 48 A CA -0.383 51.648 52.037 -0.010 0.000 0.763 48 A CB -0.197 18.798 19.000 -0.009 0.000 1.001 48 A HN 0.595 nan 8.150 nan 0.000 0.498 49 I N -0.263 120.296 120.570 -0.018 0.000 2.562 49 I HA 0.508 4.678 4.170 -0.000 0.000 0.301 49 I C 0.034 176.142 176.117 -0.016 0.000 1.003 49 I CA -0.782 60.508 61.300 -0.016 0.000 1.127 49 I CB 1.456 39.447 38.000 -0.016 0.000 1.304 49 I HN 0.644 nan 8.210 nan 0.000 0.446 50 N N 4.242 122.937 118.700 -0.008 0.000 2.701 50 N HA -0.299 4.441 4.740 -0.000 0.000 0.250 50 N C -0.362 175.161 175.510 0.022 0.000 1.046 50 N CA 1.340 54.394 53.050 0.005 0.000 0.733 50 N CB -1.469 37.023 38.487 0.009 0.000 0.973 50 N HN 0.950 nan 8.380 nan 0.000 0.541 51 N N -1.810 116.895 118.700 0.008 0.000 2.740 51 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 51 N C -0.314 175.221 175.510 0.042 0.000 1.062 51 N CA 1.625 54.688 53.050 0.022 0.000 0.704 51 N CB -1.078 37.429 38.487 0.032 0.000 0.968 51 N HN 0.745 nan 8.380 nan 0.000 0.547 52 T N -2.579 111.959 114.554 -0.026 0.000 2.916 52 T HA 0.807 5.157 4.350 -0.000 0.000 0.292 52 T C 0.311 174.965 174.700 -0.077 0.000 1.064 52 T CA -0.555 61.484 62.100 -0.101 0.000 1.011 52 T CB 2.884 71.645 68.868 -0.178 0.000 1.152 52 T HN 0.368 nan 8.240 nan 0.000 0.510 53 c N 0.520 119.063 118.600 -0.095 0.000 3.241 53 c HA 0.931 5.500 4.570 -0.000 0.000 0.312 53 c C -0.566 173.471 174.090 -0.088 0.000 1.350 53 c CA -1.360 54.931 56.329 -0.063 0.000 1.415 53 c CB 0.152 42.646 42.510 -0.026 0.000 1.770 53 c HN 1.299 nan 8.230 nan 0.000 0.466 54 I N -0.424 120.103 120.570 -0.072 0.000 2.846 54 I HA 0.940 5.110 4.170 -0.000 0.000 0.307 54 I C -0.247 175.816 176.117 -0.091 0.000 1.053 54 I CA -0.292 60.948 61.300 -0.100 0.000 1.050 54 I CB 2.142 40.090 38.000 -0.086 0.000 1.239 54 I HN 0.999 nan 8.210 nan 0.000 0.439 55 T N 0.769 115.232 114.554 -0.151 0.000 2.733 55 T HA 0.305 4.655 4.350 -0.000 0.000 0.312 55 T C -0.783 173.772 174.700 -0.241 0.000 1.590 55 T CA -0.412 61.608 62.100 -0.132 0.000 1.005 55 T CB 1.455 70.271 68.868 -0.086 0.000 1.528 55 T HN 0.984 nan 8.240 nan 0.000 0.496 56 N N 0.288 118.913 118.700 -0.125 0.000 2.214 56 N HA 0.361 5.101 4.740 -0.000 0.000 0.214 56 N C 0.950 176.442 175.510 -0.031 0.000 1.132 56 N CA -0.375 52.637 53.050 -0.063 0.000 0.856 56 N CB 0.761 39.311 38.487 0.106 0.000 1.020 56 N HN 0.512 nan 8.380 nan 0.000 0.509 57 G N 0.122 108.855 108.800 -0.112 0.000 2.930 57 G HA2 0.300 4.260 3.960 -0.000 0.000 0.209 57 G HA3 0.300 4.260 3.960 -0.000 0.000 0.209 57 G C -0.431 174.260 174.900 -0.348 0.000 2.018 57 G CA -0.215 44.839 45.100 -0.077 0.000 0.751 57 G HN 0.276 nan 8.290 nan 0.000 0.770 58 H N -1.802 117.271 119.070 0.006 0.000 2.985 58 H HA 0.411 4.967 4.556 0.000 0.000 0.360 58 H C -1.094 174.267 175.328 0.055 0.000 1.221 58 H CA -0.877 55.187 56.048 0.026 0.000 1.121 58 H CB 1.596 31.394 29.762 0.060 0.000 1.854 58 H HN 0.421 nan 8.280 nan 0.000 0.551 59 c N 2.026 120.734 118.600 0.181 0.000 2.405 59 c HA 0.505 5.075 4.570 -0.000 0.000 0.365 59 c C 0.044 174.270 174.090 0.225 0.000 1.233 59 c CA -0.650 55.758 56.329 0.133 0.000 2.230 59 c CB -0.982 41.554 42.510 0.043 0.000 2.443 59 c HN 0.624 nan 8.230 nan 0.000 0.556 60 F N -0.336 119.651 119.950 0.063 0.000 2.603 60 F HA 0.800 5.327 4.527 -0.000 0.000 0.317 60 F C -0.448 175.393 175.800 0.069 0.000 1.066 60 F CA -0.617 57.416 58.000 0.055 0.000 0.941 60 F CB 1.332 40.347 39.000 0.026 0.000 1.291 60 F HN 0.399 nan 8.300 nan 0.000 0.472 61 T N 4.435 119.106 114.554 0.195 0.000 2.921 61 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 61 T C -1.111 173.756 174.700 0.279 0.000 1.013 61 T CA -0.556 61.614 62.100 0.118 0.000 0.990 61 T CB 1.414 70.309 68.868 0.046 0.000 1.023 61 T HN 0.925 nan 8.240 nan 0.000 0.447 62 M N 4.490 124.277 119.600 0.311 0.000 2.457 62 M HA 0.712 5.192 4.480 -0.000 0.000 0.300 62 M C -1.918 174.482 176.300 0.166 0.000 1.141 62 M CA -0.978 54.464 55.300 0.237 0.000 0.901 62 M CB 2.092 34.845 32.600 0.255 0.000 1.687 62 M HN 0.712 nan 8.290 nan 0.000 0.449 63 I N 4.181 124.816 120.570 0.108 0.000 2.377 63 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 63 I C -0.894 175.261 176.117 0.063 0.000 0.987 63 I CA -0.053 61.292 61.300 0.076 0.000 1.185 63 I CB 1.144 39.176 38.000 0.054 0.000 1.341 63 I HN 0.897 nan 8.210 nan 0.000 0.455 64 E N 5.990 126.221 120.200 0.051 0.000 2.416 64 E HA 0.444 4.794 4.350 -0.000 0.000 0.273 64 E C -1.543 175.070 176.600 0.021 0.000 0.935 64 E CA -0.961 55.462 56.400 0.038 0.000 0.784 64 E CB 2.004 31.731 29.700 0.045 0.000 1.301 64 E HN 0.511 nan 8.360 nan 0.000 0.454 65 E N 0.974 121.186 120.200 0.019 0.000 2.204 65 E HA 0.137 4.487 4.350 -0.000 0.000 0.276 65 E C -1.085 175.519 176.600 0.008 0.000 0.974 65 E CA -0.676 55.731 56.400 0.011 0.000 0.815 65 E CB 1.209 30.918 29.700 0.014 0.000 1.119 65 E HN 0.538 nan 8.360 nan 0.000 0.393 66 D N 1.782 122.182 120.400 -0.001 0.000 2.487 66 D HA 0.082 4.722 4.640 -0.000 0.000 0.262 66 D C 0.086 176.385 176.300 -0.001 0.000 1.130 66 D CA -0.377 53.621 54.000 -0.004 0.000 1.038 66 D CB 0.651 41.443 40.800 -0.014 0.000 1.142 66 D HN 0.219 nan 8.370 nan 0.000 0.575 67 D N -1.055 119.343 120.400 -0.004 0.000 2.350 67 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 67 D C 0.892 177.190 176.300 -0.004 0.000 0.968 67 D CA 0.798 54.796 54.000 -0.004 0.000 0.894 67 D CB 0.036 40.831 40.800 -0.008 0.000 0.909 67 D HN 0.245 nan 8.370 nan 0.000 0.520 68 Q N -0.656 119.141 119.800 -0.004 0.000 2.220 68 Q HA 0.282 4.622 4.340 -0.000 0.000 0.205 68 Q C 1.357 177.356 176.000 -0.002 0.000 0.865 68 Q CA 0.229 56.030 55.803 -0.004 0.000 0.960 68 Q CB 0.883 29.618 28.738 -0.005 0.000 1.097 68 Q HN 0.302 nan 8.270 nan 0.000 0.493 69 G N 0.721 109.520 108.800 -0.001 0.000 2.234 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 69 G C 0.172 175.072 174.900 0.000 0.000 0.987 69 G CA 0.022 45.123 45.100 0.001 0.000 0.625 69 G HN 0.280 nan 8.290 nan 0.000 0.532 70 E N 1.933 122.131 120.200 -0.003 0.000 2.376 70 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 70 E C 1.088 177.684 176.600 -0.007 0.000 1.009 70 E CA 0.894 57.291 56.400 -0.006 0.000 0.902 70 E CB 0.960 30.654 29.700 -0.010 0.000 0.972 70 E HN 0.646 nan 8.360 nan 0.000 0.439 71 T N -0.290 114.262 114.554 -0.004 0.000 2.936 71 T HA 0.713 5.063 4.350 -0.000 0.000 0.282 71 T C -0.124 174.570 174.700 -0.011 0.000 1.003 71 T CA -0.735 61.365 62.100 -0.001 0.000 1.005 71 T CB 1.522 70.394 68.868 0.008 0.000 1.097 71 T HN 0.347 nan 8.240 nan 0.000 0.532 72 T N 0.979 115.528 114.554 -0.009 0.000 3.041 72 T HA 0.513 4.863 4.350 -0.000 0.000 0.321 72 T C -1.289 173.422 174.700 0.018 0.000 1.184 72 T CA -0.926 61.159 62.100 -0.026 0.000 1.050 72 T CB 1.286 70.082 68.868 -0.120 0.000 1.159 72 T HN 0.496 nan 8.240 nan 0.000 0.469 73 L N 3.756 125.010 121.223 0.051 0.000 2.276 73 L HA 0.683 5.023 4.340 -0.000 0.000 0.286 73 L C 0.815 177.779 176.870 0.157 0.000 1.061 73 L CA 0.226 55.117 54.840 0.086 0.000 0.807 73 L CB 0.800 42.895 42.059 0.060 0.000 1.177 73 L HN 1.137 nan 8.230 nan 0.000 0.429 74 T N 0.341 115.012 114.554 0.195 0.000 2.926 74 T HA 0.957 5.307 4.350 -0.000 0.000 0.289 74 T C -0.286 174.509 174.700 0.158 0.000 1.054 74 T CA -0.411 61.857 62.100 0.280 0.000 1.015 74 T CB 2.032 71.156 68.868 0.427 0.000 1.167 74 T HN 0.684 nan 8.240 nan 0.000 0.526 75 S N -0.984 114.692 115.700 -0.039 0.000 2.597 75 S HA 0.848 5.318 4.470 -0.000 0.000 0.274 75 S C -0.267 173.829 174.600 -0.840 0.000 1.132 75 S CA -0.233 57.562 58.200 -0.675 0.000 0.835 75 S CB 1.120 64.136 63.200 -0.308 0.000 1.092 75 S HN 2.141 nan 8.310 nan 0.000 0.457 76 G N -0.270 107.746 108.800 -1.307 0.000 2.360 76 G HA2 0.461 4.421 3.960 -0.000 0.000 0.276 76 G HA3 0.461 4.421 3.960 -0.000 0.000 0.276 76 G C -1.531 173.289 174.900 -0.134 0.000 1.256 76 G CA 0.043 44.875 45.100 -0.447 0.000 0.890 76 G HN 1.300 nan 8.290 nan 0.000 0.486 77 c N -0.202 118.518 118.600 0.200 0.000 2.456 77 c HA 0.827 5.397 4.570 -0.000 0.000 0.325 77 c C -0.477 173.784 174.090 0.285 0.000 1.217 77 c CA -0.528 55.918 56.329 0.196 0.000 1.687 77 c CB 0.586 43.136 42.510 0.067 0.000 2.270 77 c HN 0.595 nan 8.230 nan 0.000 0.499 78 L N 2.683 124.048 121.223 0.238 0.000 2.322 78 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 78 L C 0.917 177.857 176.870 0.117 0.000 1.014 78 L CA 0.382 55.304 54.840 0.137 0.000 0.815 78 L CB 1.022 43.146 42.059 0.108 0.000 1.247 78 L HN 0.931 nan 8.230 nan 0.000 0.421 79 G N 2.025 110.871 108.800 0.078 0.000 2.614 79 G HA2 0.180 4.140 3.960 -0.000 0.000 0.239 79 G HA3 0.180 4.140 3.960 -0.000 0.000 0.239 79 G C 0.878 175.841 174.900 0.107 0.000 1.240 79 G CA -0.312 44.832 45.100 0.073 0.000 0.842 79 G HN 0.717 nan 8.290 nan 0.000 0.584 80 L N 0.351 121.634 121.223 0.099 0.000 2.012 80 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 80 L C 1.692 178.623 176.870 0.101 0.000 1.073 80 L CA 1.785 56.699 54.840 0.122 0.000 0.748 80 L CB -0.559 41.557 42.059 0.094 0.000 0.891 80 L HN 0.743 nan 8.230 nan 0.000 0.431 81 E N -0.720 119.527 120.200 0.077 0.000 2.417 81 E HA 0.306 4.656 4.350 -0.000 0.000 0.261 81 E C 1.078 177.729 176.600 0.085 0.000 1.000 81 E CA 0.693 57.137 56.400 0.072 0.000 0.919 81 E CB -0.075 29.665 29.700 0.067 0.000 0.955 81 E HN 0.504 nan 8.360 nan 0.000 0.455 82 G N 3.227 112.083 108.800 0.094 0.000 2.184 82 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.264 82 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.264 82 G C 1.025 175.962 174.900 0.063 0.000 0.975 82 G CA 0.915 46.125 45.100 0.183 0.000 0.642 82 G HN 0.855 nan 8.290 nan 0.000 0.536 83 S N 0.212 115.908 115.700 -0.007 0.000 2.400 83 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 83 S C 1.701 176.182 174.600 -0.200 0.000 1.025 83 S CA 1.756 59.902 58.200 -0.090 0.000 0.993 83 S CB -0.190 62.981 63.200 -0.049 0.000 0.808 83 S HN 0.400 nan 8.310 nan 0.000 0.478 84 D N 1.828 122.065 120.400 -0.272 0.000 2.127 84 D HA -0.107 4.533 4.640 -0.000 0.000 0.190 84 D C 1.650 177.753 176.300 -0.328 0.000 1.000 84 D CA 1.494 55.266 54.000 -0.380 0.000 0.839 84 D CB -0.624 39.827 40.800 -0.582 0.000 0.955 84 D HN 0.499 nan 8.370 nan 0.000 0.446 85 F N 1.420 121.334 119.950 -0.059 0.000 2.095 85 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 85 F C 2.714 178.463 175.800 -0.085 0.000 1.104 85 F CA 0.972 58.935 58.000 -0.062 0.000 1.232 85 F CB -0.943 38.026 39.000 -0.053 0.000 0.987 85 F HN -0.001 nan 8.300 nan 0.000 0.475 86 Q N -0.720 119.123 119.800 0.071 0.000 2.079 86 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 86 Q C 2.454 178.399 176.000 -0.090 0.000 0.974 86 Q CA 1.807 57.586 55.803 -0.040 0.000 0.840 86 Q CB -0.877 27.799 28.738 -0.104 0.000 0.898 86 Q HN 0.430 nan 8.270 nan 0.000 0.430 87 c N 0.370 118.896 118.600 -0.123 0.000 2.422 87 c HA -0.076 4.494 4.570 -0.000 0.000 0.279 87 c C 2.663 176.708 174.090 -0.075 0.000 1.305 87 c CA 0.532 56.786 56.329 -0.126 0.000 1.757 87 c CB -0.772 41.612 42.510 -0.210 0.000 1.962 87 c HN 0.404 nan 8.230 nan 0.000 0.499 88 R N 0.274 120.737 120.500 -0.060 0.000 2.062 88 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 88 R C 0.656 176.948 176.300 -0.013 0.000 1.128 88 R CA 1.333 57.416 56.100 -0.029 0.000 0.960 88 R CB -0.184 30.105 30.300 -0.018 0.000 0.855 88 R HN 0.503 nan 8.270 nan 0.000 0.432 89 D N -2.632 117.765 120.400 -0.005 0.000 5.703 89 D HA -0.151 4.489 4.640 -0.000 0.000 0.317 89 D C -1.132 175.168 176.300 -0.001 0.000 2.508 89 D CA 1.344 55.338 54.000 -0.009 0.000 1.333 89 D CB -0.442 40.346 40.800 -0.020 0.000 1.145 89 D HN 0.175 nan 8.370 nan 0.000 1.293 90 T N 1.639 116.183 114.554 -0.016 0.000 2.829 90 T HA 0.497 4.847 4.350 -0.000 0.000 0.282 90 T C -1.348 173.339 174.700 -0.022 0.000 0.990 90 T CA -0.794 61.293 62.100 -0.021 0.000 1.028 90 T CB 1.831 70.674 68.868 -0.042 0.000 0.951 90 T HN 0.258 nan 8.240 nan 0.000 0.460 91 P HA -0.005 nan 4.420 nan 0.000 0.225 91 P C 0.235 177.521 177.300 -0.023 0.000 1.148 91 P CA 0.848 63.939 63.100 -0.016 0.000 0.779 91 P CB -0.205 31.488 31.700 -0.012 0.000 0.780 92 I N -2.415 118.132 120.570 -0.039 0.000 2.925 92 I HA 0.446 4.616 4.170 -0.000 0.000 0.296 92 I C -2.796 173.264 176.117 -0.095 0.000 1.413 92 I CA -2.612 58.656 61.300 -0.053 0.000 0.932 92 I CB 0.488 38.456 38.000 -0.052 0.000 1.873 92 I HN -0.278 nan 8.210 nan 0.000 0.619 93 P HA 0.344 nan 4.420 nan 0.000 0.276 93 P C 0.458 177.703 177.300 -0.091 0.000 1.261 93 P CA -0.185 62.847 63.100 -0.112 0.000 0.800 93 P CB 0.655 32.328 31.700 -0.046 0.000 1.066 94 H N -1.753 117.313 119.070 -0.006 0.000 2.456 94 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 94 H C 0.400 175.726 175.328 -0.003 0.000 1.079 94 H CA 0.892 56.937 56.048 -0.004 0.000 1.322 94 H CB 0.303 30.062 29.762 -0.005 0.000 1.388 94 H HN 0.276 nan 8.280 nan 0.000 0.538 95 Q N 0.822 120.688 119.800 0.110 0.000 2.330 95 Q HA 0.270 4.610 4.340 -0.000 0.000 0.269 95 Q C -0.523 175.499 176.000 0.037 0.000 1.022 95 Q CA -0.718 55.123 55.803 0.063 0.000 0.796 95 Q CB 2.704 31.474 28.738 0.052 0.000 1.271 95 Q HN 0.236 nan 8.270 nan 0.000 0.450 96 R N 2.264 122.782 120.500 0.030 0.000 2.504 96 R HA -0.001 4.339 4.340 -0.000 0.000 0.291 96 R C 0.046 176.360 176.300 0.022 0.000 0.974 96 R CA 0.924 57.037 56.100 0.021 0.000 1.077 96 R CB 0.338 30.650 30.300 0.020 0.000 0.926 96 R HN 0.640 nan 8.270 nan 0.000 0.407 97 R N 0.262 120.774 120.500 0.019 0.000 2.752 97 R HA 0.587 4.927 4.340 -0.000 0.000 0.271 97 R C -1.561 174.754 176.300 0.024 0.000 1.026 97 R CA -1.021 55.095 56.100 0.025 0.000 0.901 97 R CB 1.801 32.117 30.300 0.026 0.000 1.243 97 R HN 0.417 nan 8.270 nan 0.000 0.463 98 S N 0.777 116.499 115.700 0.036 0.000 2.614 98 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 98 S C -1.411 173.222 174.600 0.056 0.000 1.161 98 S CA -0.797 57.425 58.200 0.036 0.000 0.969 98 S CB 1.073 64.295 63.200 0.036 0.000 1.059 98 S HN 0.587 nan 8.310 nan 0.000 0.482 99 I N 3.974 124.570 120.570 0.043 0.000 2.404 99 I HA 0.610 4.780 4.170 -0.000 0.000 0.293 99 I C -0.844 175.311 176.117 0.064 0.000 0.992 99 I CA -0.300 61.038 61.300 0.065 0.000 1.149 99 I CB 1.215 39.213 38.000 -0.003 0.000 1.315 99 I HN 0.680 nan 8.210 nan 0.000 0.446 100 E N 6.298 126.563 120.200 0.109 0.000 2.288 100 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 100 E C -1.531 175.148 176.600 0.132 0.000 0.885 100 E CA -0.827 55.630 56.400 0.094 0.000 0.767 100 E CB 2.292 32.044 29.700 0.086 0.000 1.220 100 E HN 0.482 nan 8.360 nan 0.000 0.427 101 c N 1.222 119.881 118.600 0.099 0.000 2.779 101 c HA 0.800 5.370 4.570 -0.000 0.000 0.314 101 c C -0.044 174.129 174.090 0.139 0.000 1.231 101 c CA -0.539 55.867 56.329 0.128 0.000 1.652 101 c CB 0.411 42.940 42.510 0.033 0.000 2.198 101 c HN 1.006 nan 8.230 nan 0.000 0.483 102 c N 0.581 119.289 118.600 0.181 0.000 3.320 102 c HA 0.736 5.306 4.570 -0.000 0.000 0.335 102 c C -0.377 173.815 174.090 0.170 0.000 1.430 102 c CA -0.730 55.700 56.329 0.168 0.000 1.271 102 c CB 1.582 44.174 42.510 0.137 0.000 1.609 102 c HN 0.967 nan 8.230 nan 0.000 0.457 103 R N 0.728 121.307 120.500 0.131 0.000 2.698 103 R HA 0.384 4.724 4.340 -0.000 0.000 0.422 103 R C -0.339 176.014 176.300 0.088 0.000 1.073 103 R CA 0.332 56.483 56.100 0.085 0.000 1.054 103 R CB 0.867 31.217 30.300 0.083 0.000 1.373 103 R HN 1.026 nan 8.270 nan 0.000 0.593 104 T N -2.540 112.060 114.554 0.077 0.000 2.906 104 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 104 T C -0.128 174.597 174.700 0.043 0.000 1.061 104 T CA -0.956 61.190 62.100 0.076 0.000 1.000 104 T CB 1.721 70.642 68.868 0.087 0.000 1.103 104 T HN -0.057 nan 8.240 nan 0.000 0.486 105 N N 2.237 120.949 118.700 0.021 0.000 2.236 105 N HA 0.008 4.748 4.740 -0.000 0.000 0.274 105 N C 1.040 176.534 175.510 -0.026 0.000 1.339 105 N CA 0.464 53.496 53.050 -0.030 0.000 0.845 105 N CB -0.445 38.028 38.487 -0.023 0.000 1.091 105 N HN 0.846 nan 8.380 nan 0.000 0.489 106 L N -0.171 120.988 121.223 -0.106 0.000 4.937 106 L HA -0.381 3.959 4.340 -0.000 0.000 0.422 106 L C 1.975 178.892 176.870 0.078 0.000 1.059 106 L CA 0.682 55.447 54.840 -0.126 0.000 1.111 106 L CB -2.453 39.514 42.059 -0.152 0.000 2.033 106 L HN 0.745 nan 8.230 nan 0.000 0.708 107 c N -0.556 118.106 118.600 0.103 0.000 2.403 107 c HA -0.166 4.404 4.570 -0.000 0.000 0.279 107 c C 2.255 176.447 174.090 0.171 0.000 1.269 107 c CA 1.348 57.799 56.329 0.203 0.000 1.774 107 c CB -1.787 40.826 42.510 0.171 0.000 1.993 107 c HN 0.872 nan 8.230 nan 0.000 0.496 108 N N 2.107 120.872 118.700 0.110 0.000 2.519 108 N HA -0.264 4.476 4.740 -0.000 0.000 0.186 108 N C 1.828 177.346 175.510 0.013 0.000 1.062 108 N CA 1.126 54.220 53.050 0.073 0.000 0.910 108 N CB -0.665 37.836 38.487 0.024 0.000 0.958 108 N HN 0.891 nan 8.380 nan 0.000 0.445 109 Q N 0.229 120.007 119.800 -0.035 0.000 2.234 109 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 109 Q C 0.654 176.456 176.000 -0.329 0.000 0.980 109 Q CA 1.320 56.939 55.803 -0.306 0.000 0.869 109 Q CB -0.549 27.883 28.738 -0.510 0.000 0.912 109 Q HN 0.652 nan 8.270 nan 0.000 0.436 110 Y N 0.625 120.945 120.300 0.033 0.000 2.457 110 Y HA 0.326 4.876 4.550 -0.000 0.000 0.263 110 Y C 0.236 176.150 175.900 0.024 0.000 1.164 110 Y CA -0.655 57.459 58.100 0.023 0.000 1.274 110 Y CB 0.627 39.106 38.460 0.032 0.000 1.097 110 Y HN -0.008 nan 8.280 nan 0.000 0.523 111 L N 1.486 122.786 121.223 0.128 0.000 2.292 111 L HA 0.316 4.656 4.340 -0.000 0.000 0.284 111 L C -0.113 176.797 176.870 0.067 0.000 1.065 111 L CA -0.440 54.461 54.840 0.101 0.000 0.806 111 L CB 1.193 43.310 42.059 0.096 0.000 1.175 111 L HN 0.048 nan 8.230 nan 0.000 0.431 112 Q N 5.651 125.490 119.800 0.065 0.000 3.064 112 Q HA 0.350 4.690 4.340 -0.000 0.000 0.258 112 Q C -2.514 173.515 176.000 0.048 0.000 0.972 112 Q CA -1.497 54.334 55.803 0.048 0.000 0.761 112 Q CB 1.063 29.826 28.738 0.041 0.000 1.281 112 Q HN 0.275 nan 8.270 nan 0.000 0.455 113 P HA 0.130 nan 4.420 nan 0.000 0.269 113 P C -0.683 176.642 177.300 0.043 0.000 1.209 113 P CA 0.115 63.247 63.100 0.053 0.000 0.776 113 P CB 1.110 32.852 31.700 0.069 0.000 0.876 114 T N -0.871 113.705 114.554 0.036 0.000 2.906 114 T HA 0.536 4.886 4.350 -0.000 0.000 0.295 114 T C 0.259 174.976 174.700 0.027 0.000 1.075 114 T CA -1.064 61.054 62.100 0.029 0.000 1.005 114 T CB 0.805 69.687 68.868 0.024 0.000 1.136 114 T HN 0.171 nan 8.240 nan 0.000 0.498 115 L N 2.020 123.257 121.223 0.023 0.000 2.461 115 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 115 L C -1.935 174.946 176.870 0.018 0.000 1.197 115 L CA -1.765 53.087 54.840 0.021 0.000 0.836 115 L CB 0.045 42.115 42.059 0.019 0.000 1.105 115 L HN 0.516 nan 8.230 nan 0.000 0.477 116 P HA 0.224 nan 4.420 nan 0.000 0.275 116 P C -2.469 174.837 177.300 0.011 0.000 1.227 116 P CA -1.349 61.759 63.100 0.012 0.000 0.781 116 P CB -0.103 31.603 31.700 0.010 0.000 0.906 117 P HA -0.083 nan 4.420 nan 0.000 0.265 117 P C 0.939 178.244 177.300 0.009 0.000 1.187 117 P CA 0.064 63.170 63.100 0.009 0.000 0.766 117 P CB 0.246 31.951 31.700 0.008 0.000 0.820 118 V N 1.852 121.771 119.914 0.009 0.000 3.541 118 V HA -0.034 4.086 4.120 -0.000 0.000 0.272 118 V C 0.888 176.987 176.094 0.008 0.000 1.215 118 V CA 0.053 62.359 62.300 0.009 0.000 1.176 118 V CB -1.022 30.807 31.823 0.009 0.000 0.854 118 V HN 0.376 nan 8.190 nan 0.000 0.496 119 V N 2.337 122.255 119.914 0.007 0.000 2.839 119 V HA 0.100 4.220 4.120 -0.000 0.000 0.296 119 V C -0.037 176.060 176.094 0.006 0.000 1.239 119 V CA 1.319 63.622 62.300 0.006 0.000 1.349 119 V CB -0.166 31.660 31.823 0.005 0.000 0.852 119 V HN 0.582 nan 8.190 nan 0.000 0.504 120 I N 4.636 125.209 120.570 0.005 0.000 2.521 120 I HA 0.479 4.649 4.170 -0.000 0.000 0.303 120 I C 0.046 176.166 176.117 0.005 0.000 1.920 120 I CA 0.433 61.736 61.300 0.006 0.000 0.977 120 I CB 0.905 38.910 38.000 0.007 0.000 1.596 120 I HN 0.821 nan 8.210 nan 0.000 0.568 121 G N 0.000 108.803 108.800 0.005 0.000 5.446 121 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 121 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 121 G CA 0.000 45.103 45.100 0.005 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925