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 3c5x_1_C DATA FIRST_RESID 1 DATA SEQUENCE FHLTTRNGEP HMIVSRQEKG KSLLFKTEDG VNMcTLMAMD LGELcEDTIT DATA SEQUENCE YKcPLLRQNE PEDIDcWcNS TSTWVTYGTc T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.808 175.800 0.014 0.000 0.967 1 F CA 0.000 58.004 58.000 0.007 0.000 1.383 1 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 2 H N 2.405 121.480 119.070 0.008 0.000 2.604 2 H HA 0.617 5.175 4.556 0.002 0.000 0.306 2 H C -1.303 174.018 175.328 -0.011 0.000 1.075 2 H CA -0.628 55.360 56.048 -0.100 0.000 1.357 2 H CB 1.285 31.003 29.762 -0.072 0.000 1.426 2 H HN 0.842 nan 8.280 nan 0.000 0.470 3 L N 5.548 126.427 121.223 -0.574 0.000 2.265 3 L HA 0.374 4.715 4.340 0.002 0.000 0.288 3 L C 0.106 176.596 176.870 -0.633 0.000 1.058 3 L CA 0.421 55.006 54.840 -0.425 0.000 0.809 3 L CB 0.797 42.658 42.059 -0.330 0.000 1.179 3 L HN 0.878 nan 8.230 nan 0.000 0.429 4 T N 2.463 116.763 114.554 -0.424 0.000 2.551 4 T HA 0.657 5.009 4.350 0.002 0.000 0.249 4 T C -0.677 173.979 174.700 -0.073 0.000 0.851 4 T CA -0.234 61.703 62.100 -0.272 0.000 1.149 4 T CB 1.455 70.194 68.868 -0.216 0.000 1.456 4 T HN 0.606 nan 8.240 nan 0.000 0.514 5 T N 1.229 115.784 114.554 0.003 0.000 2.909 5 T HA 0.619 4.970 4.350 0.002 0.000 0.299 5 T C -1.384 173.355 174.700 0.065 0.000 1.073 5 T CA -0.600 61.534 62.100 0.057 0.000 0.999 5 T CB 1.529 70.414 68.868 0.028 0.000 1.098 5 T HN 0.533 nan 8.240 nan 0.000 0.477 6 R N 2.722 123.232 120.500 0.017 0.000 2.467 6 R HA 0.295 4.637 4.340 0.002 0.000 0.299 6 R C -0.527 175.703 176.300 -0.116 0.000 1.120 6 R CA -0.396 55.607 56.100 -0.162 0.000 0.940 6 R CB 0.085 30.020 30.300 -0.609 0.000 1.161 6 R HN 0.744 nan 8.270 nan 0.000 0.506 7 N N 3.023 121.681 118.700 -0.071 0.000 2.740 7 N HA -0.206 4.536 4.740 0.002 0.000 0.248 7 N C 0.585 176.116 175.510 0.035 0.000 1.062 7 N CA 1.607 54.646 53.050 -0.019 0.000 0.704 7 N CB -1.042 37.433 38.487 -0.021 0.000 0.968 7 N HN 1.104 nan 8.380 nan 0.000 0.547 8 G N -1.171 107.652 108.800 0.038 0.000 2.205 8 G HA2 -0.328 3.633 3.960 0.002 0.000 0.261 8 G HA3 -0.328 3.633 3.960 0.002 0.000 0.261 8 G C -0.114 174.843 174.900 0.094 0.000 0.980 8 G CA 0.779 45.915 45.100 0.060 0.000 0.632 8 G HN 0.581 nan 8.290 nan 0.000 0.533 9 E N 1.794 122.074 120.200 0.134 0.000 2.222 9 E HA 0.449 4.801 4.350 0.002 0.000 0.272 9 E C -2.382 174.340 176.600 0.202 0.000 0.982 9 E CA -2.106 54.410 56.400 0.194 0.000 0.842 9 E CB 1.776 31.657 29.700 0.302 0.000 1.144 9 E HN 0.173 nan 8.360 nan 0.000 0.397 10 P HA -0.061 nan 4.420 nan 0.000 0.269 10 P C -1.069 176.352 177.300 0.203 0.000 1.209 10 P CA 0.541 63.730 63.100 0.149 0.000 0.776 10 P CB 0.534 32.361 31.700 0.212 0.000 0.876 11 H N 2.225 121.281 119.070 -0.023 0.000 3.018 11 H HA 0.424 4.981 4.556 0.002 0.000 0.334 11 H C -0.727 174.554 175.328 -0.078 0.000 0.983 11 H CA -0.888 55.168 56.048 0.015 0.000 1.363 11 H CB 0.781 30.544 29.762 0.001 0.000 1.668 11 H HN 0.249 nan 8.280 nan 0.000 0.513 12 M N 5.494 125.187 119.600 0.156 0.000 2.209 12 M HA 0.285 4.766 4.480 0.002 0.000 0.355 12 M C -0.776 175.550 176.300 0.044 0.000 1.171 12 M CA -0.915 54.379 55.300 -0.011 0.000 1.069 12 M CB 1.542 33.928 32.600 -0.355 0.000 1.622 12 M HN 0.406 nan 8.290 nan 0.000 0.459 13 I N 4.405 125.023 120.570 0.080 0.000 2.359 13 I HA 0.350 4.521 4.170 0.002 0.000 0.284 13 I C -0.359 175.861 176.117 0.173 0.000 1.018 13 I CA -0.691 60.655 61.300 0.077 0.000 1.173 13 I CB 0.746 38.787 38.000 0.068 0.000 1.326 13 I HN 0.354 nan 8.210 nan 0.000 0.462 14 V N 5.754 125.756 119.914 0.148 0.000 2.427 14 V HA 0.495 4.616 4.120 0.002 0.000 0.286 14 V C 0.633 176.807 176.094 0.134 0.000 1.034 14 V CA -0.502 61.885 62.300 0.144 0.000 0.893 14 V CB 1.672 33.535 31.823 0.067 0.000 0.982 14 V HN 0.876 nan 8.190 nan 0.000 0.452 15 S N 4.901 120.667 115.700 0.109 0.000 2.722 15 S HA 0.472 4.943 4.470 0.002 0.000 0.292 15 S C 1.009 175.636 174.600 0.045 0.000 1.135 15 S CA -0.643 57.603 58.200 0.078 0.000 1.003 15 S CB 1.697 64.935 63.200 0.065 0.000 1.067 15 S HN 0.545 nan 8.310 nan 0.000 0.546 16 R N 0.527 121.047 120.500 0.033 0.000 2.103 16 R HA -0.126 4.216 4.340 0.002 0.000 0.242 16 R C 1.790 178.093 176.300 0.004 0.000 1.142 16 R CA 1.925 58.031 56.100 0.010 0.000 0.960 16 R CB -1.393 28.916 30.300 0.015 0.000 0.858 16 R HN 0.799 nan 8.270 nan 0.000 0.439 17 Q N 0.334 120.143 119.800 0.016 0.000 2.368 17 Q HA -0.111 4.230 4.340 0.002 0.000 0.210 17 Q C 1.110 177.120 176.000 0.017 0.000 0.982 17 Q CA 1.257 57.069 55.803 0.015 0.000 0.884 17 Q CB -0.009 28.741 28.738 0.020 0.000 0.933 17 Q HN 0.519 nan 8.270 nan 0.000 0.460 18 E N -0.153 120.059 120.200 0.021 0.000 2.463 18 E HA 0.042 4.394 4.350 0.002 0.000 0.193 18 E C -0.149 176.439 176.600 -0.019 0.000 1.041 18 E CA -0.246 56.168 56.400 0.023 0.000 0.879 18 E CB 0.212 29.950 29.700 0.064 0.000 0.997 18 E HN 0.129 nan 8.360 nan 0.000 0.478 19 K N 0.548 120.926 120.400 -0.036 0.000 2.472 19 K HA 0.037 4.358 4.320 0.002 0.000 0.280 19 K C 0.817 177.388 176.600 -0.048 0.000 1.028 19 K CA 0.994 57.243 56.287 -0.063 0.000 1.045 19 K CB 0.214 32.677 32.500 -0.061 0.000 0.902 19 K HN 0.232 nan 8.250 nan 0.000 0.478 20 G N 3.192 111.955 108.800 -0.062 0.000 2.176 20 G HA2 -0.277 3.684 3.960 0.002 0.000 0.253 20 G HA3 -0.277 3.684 3.960 0.002 0.000 0.253 20 G C -0.535 174.340 174.900 -0.041 0.000 0.979 20 G CA 0.679 45.750 45.100 -0.047 0.000 0.641 20 G HN 0.645 nan 8.290 nan 0.000 0.530 21 K N 0.110 120.485 120.400 -0.041 0.000 2.259 21 K HA 0.755 5.077 4.320 0.002 0.000 0.249 21 K C -0.186 176.388 176.600 -0.043 0.000 0.942 21 K CA -0.696 55.576 56.287 -0.025 0.000 0.816 21 K CB 1.943 34.446 32.500 0.005 0.000 1.155 21 K HN 0.023 nan 8.250 nan 0.000 0.428 22 S N 1.871 117.550 115.700 -0.035 0.000 2.537 22 S HA 0.085 4.557 4.470 0.002 0.000 0.286 22 S C -0.227 174.366 174.600 -0.012 0.000 1.299 22 S CA -0.552 57.618 58.200 -0.051 0.000 1.067 22 S CB 0.012 63.193 63.200 -0.032 0.000 0.864 22 S HN 0.310 nan 8.310 nan 0.000 0.494 23 L N 4.539 125.732 121.223 -0.050 0.000 2.259 23 L HA 0.456 4.797 4.340 0.002 0.000 0.288 23 L C -0.233 176.703 176.870 0.110 0.000 1.051 23 L CA 0.297 55.133 54.840 -0.007 0.000 0.824 23 L CB -0.068 41.828 42.059 -0.271 0.000 1.206 23 L HN 0.533 nan 8.230 nan 0.000 0.429 24 L N 5.111 126.484 121.223 0.250 0.000 2.325 24 L HA 0.710 5.051 4.340 0.002 0.000 0.278 24 L C -0.687 176.449 176.870 0.443 0.000 1.023 24 L CA -0.734 54.226 54.840 0.200 0.000 0.811 24 L CB 1.531 43.652 42.059 0.105 0.000 1.249 24 L HN 0.501 nan 8.230 nan 0.000 0.431 25 F N -0.165 119.871 119.950 0.144 0.000 2.654 25 F HA 0.469 4.997 4.527 0.002 0.000 0.314 25 F C -0.884 174.963 175.800 0.079 0.000 1.116 25 F CA -1.219 56.867 58.000 0.144 0.000 1.017 25 F CB 1.066 40.218 39.000 0.253 0.000 1.285 25 F HN 0.269 nan 8.300 nan 0.000 0.448 26 K N 1.805 122.319 120.400 0.190 0.000 2.295 26 K HA 0.641 4.963 4.320 0.002 0.000 0.270 26 K C -0.493 176.189 176.600 0.137 0.000 1.011 26 K CA 0.292 56.627 56.287 0.080 0.000 0.953 26 K CB 1.021 33.565 32.500 0.074 0.000 0.956 26 K HN 1.009 nan 8.250 nan 0.000 0.477 27 T N -0.805 113.779 114.554 0.049 0.000 2.864 27 T HA 0.210 4.561 4.350 0.002 0.000 0.299 27 T C 0.623 175.349 174.700 0.042 0.000 1.166 27 T CA -0.906 61.241 62.100 0.079 0.000 1.007 27 T CB 1.378 70.273 68.868 0.044 0.000 1.219 27 T HN 0.629 nan 8.240 nan 0.000 0.506 28 E N 0.284 120.514 120.200 0.050 0.000 2.219 28 E HA -0.162 4.189 4.350 0.002 0.000 0.198 28 E C 0.734 177.345 176.600 0.018 0.000 0.998 28 E CA 1.373 57.793 56.400 0.033 0.000 0.818 28 E CB -0.060 29.662 29.700 0.036 0.000 0.741 28 E HN 0.586 nan 8.360 nan 0.000 0.477 29 D N -0.244 120.163 120.400 0.012 0.000 2.339 29 D HA 0.126 4.767 4.640 0.002 0.000 0.217 29 D C 0.904 177.194 176.300 -0.017 0.000 1.050 29 D CA 0.727 54.726 54.000 -0.001 0.000 0.856 29 D CB 0.908 41.706 40.800 -0.003 0.000 0.922 29 D HN 0.212 nan 8.370 nan 0.000 0.518 30 G N 0.041 108.829 108.800 -0.020 0.000 2.362 30 G HA2 -0.174 3.788 3.960 0.002 0.000 0.517 30 G HA3 -0.174 3.788 3.960 0.002 0.000 0.517 30 G C -0.858 174.004 174.900 -0.063 0.000 1.256 30 G CA -0.757 44.324 45.100 -0.031 0.000 1.027 30 G HN 0.023 nan 8.290 nan 0.000 0.491 31 V N 1.571 121.443 119.914 -0.070 0.000 2.427 31 V HA 0.418 4.540 4.120 0.002 0.000 0.268 31 V C 0.573 176.555 176.094 -0.187 0.000 1.046 31 V CA -0.210 62.025 62.300 -0.109 0.000 0.970 31 V CB 0.977 32.762 31.823 -0.063 0.000 1.001 31 V HN 0.742 nan 8.190 nan 0.000 0.476 32 N N 5.109 123.587 118.700 -0.370 0.000 2.434 32 N HA 0.435 5.177 4.740 0.002 0.000 0.272 32 N C -0.653 174.596 175.510 -0.435 0.000 1.040 32 N CA -0.318 52.441 53.050 -0.486 0.000 0.956 32 N CB 1.214 39.189 38.487 -0.854 0.000 1.108 32 N HN 0.752 nan 8.380 nan 0.000 0.481 33 M N 4.570 124.028 119.600 -0.235 0.000 2.125 33 M HA 0.438 4.919 4.480 0.002 0.000 0.321 33 M C -1.504 174.713 176.300 -0.138 0.000 0.983 33 M CA -0.543 54.669 55.300 -0.146 0.000 0.934 33 M CB 0.442 32.993 32.600 -0.082 0.000 1.542 33 M HN 0.459 nan 8.290 nan 0.000 0.424 34 c N 2.743 121.259 118.600 -0.140 0.000 2.355 34 c HA 0.699 5.271 4.570 0.002 0.000 0.332 34 c C 0.218 174.126 174.090 -0.303 0.000 1.255 34 c CA -0.406 55.807 56.329 -0.193 0.000 1.792 34 c CB 1.592 44.034 42.510 -0.114 0.000 2.300 34 c HN 0.821 nan 8.230 nan 0.000 0.515 35 T N 4.058 118.275 114.554 -0.562 0.000 2.771 35 T HA 0.466 4.818 4.350 0.002 0.000 0.281 35 T C -0.629 173.642 174.700 -0.715 0.000 0.982 35 T CA -0.243 61.443 62.100 -0.691 0.000 0.978 35 T CB 0.705 68.944 68.868 -1.048 0.000 0.930 35 T HN 0.507 nan 8.240 nan 0.000 0.447 36 L N 4.889 125.852 121.223 -0.434 0.000 2.319 36 L HA 0.452 4.794 4.340 0.002 0.000 0.281 36 L C 0.246 176.979 176.870 -0.229 0.000 1.005 36 L CA -0.669 53.994 54.840 -0.295 0.000 0.828 36 L CB 1.136 43.067 42.059 -0.213 0.000 1.227 36 L HN 0.688 nan 8.230 nan 0.000 0.415 37 M N 3.744 123.250 119.600 -0.156 0.000 2.405 37 M HA 0.219 4.700 4.480 0.002 0.000 0.292 37 M C 0.724 177.013 176.300 -0.018 0.000 1.111 37 M CA -0.236 55.028 55.300 -0.060 0.000 0.979 37 M CB 0.445 33.067 32.600 0.037 0.000 1.426 37 M HN 0.588 nan 8.290 nan 0.000 0.509 38 A N 1.969 124.766 122.820 -0.039 0.000 2.513 38 A HA 0.104 4.425 4.320 0.002 0.000 0.274 38 A C 1.478 179.015 177.584 -0.080 0.000 1.115 38 A CA 0.207 52.228 52.037 -0.027 0.000 0.792 38 A CB 0.082 19.000 19.000 -0.138 0.000 1.053 38 A HN 0.398 nan 8.150 nan 0.000 0.515 39 M N 1.838 121.433 119.600 -0.008 0.000 2.159 39 M HA -0.121 4.360 4.480 0.002 0.000 0.263 39 M C 1.209 177.501 176.300 -0.013 0.000 1.063 39 M CA 1.663 56.958 55.300 -0.009 0.000 1.110 39 M CB -0.833 31.777 32.600 0.017 0.000 1.374 39 M HN 0.913 nan 8.290 nan 0.000 0.411 40 D N 0.285 120.699 120.400 0.022 0.000 2.325 40 D HA 0.012 4.653 4.640 0.002 0.000 0.234 40 D C 0.608 176.932 176.300 0.039 0.000 1.122 40 D CA -0.060 53.979 54.000 0.065 0.000 0.850 40 D CB -0.591 40.295 40.800 0.144 0.000 0.921 40 D HN 0.289 nan 8.370 nan 0.000 0.513 41 L N 1.109 122.221 121.223 -0.186 0.000 2.597 41 L HA 0.310 4.652 4.340 0.002 0.000 0.271 41 L C 0.583 177.397 176.870 -0.094 0.000 1.157 41 L CA 0.071 54.680 54.840 -0.386 0.000 0.928 41 L CB 0.232 41.992 42.059 -0.498 0.000 1.216 41 L HN 0.123 nan 8.230 nan 0.000 0.481 42 G N 4.837 113.660 108.800 0.039 0.000 3.211 42 G HA2 0.312 4.273 3.960 0.002 0.000 0.167 42 G HA3 0.312 4.273 3.960 0.002 0.000 0.167 42 G C -0.841 174.098 174.900 0.066 0.000 1.212 42 G CA -0.476 44.656 45.100 0.053 0.000 0.928 42 G HN 0.491 nan 8.290 nan 0.000 0.607 43 E N 0.225 120.463 120.200 0.063 0.000 2.343 43 E HA 0.242 4.593 4.350 0.002 0.000 0.269 43 E C -0.208 176.437 176.600 0.074 0.000 1.047 43 E CA -0.334 56.100 56.400 0.056 0.000 0.874 43 E CB 1.994 31.717 29.700 0.039 0.000 1.033 43 E HN 0.198 nan 8.360 nan 0.000 0.409 44 L N 3.099 124.363 121.223 0.067 0.000 2.477 44 L HA 0.032 4.373 4.340 0.002 0.000 0.272 44 L C 0.463 177.360 176.870 0.044 0.000 1.157 44 L CA -0.034 54.846 54.840 0.066 0.000 0.889 44 L CB -0.208 41.883 42.059 0.053 0.000 1.158 44 L HN 0.691 nan 8.230 nan 0.000 0.473 45 c N 0.309 118.936 118.600 0.044 0.000 3.258 45 c HA 0.297 4.869 4.570 0.002 0.000 0.376 45 c C 1.362 175.467 174.090 0.024 0.000 1.869 45 c CA -0.838 55.509 56.329 0.030 0.000 1.189 45 c CB 1.506 44.035 42.510 0.032 0.000 2.230 45 c HN 0.829 nan 8.230 nan 0.000 0.432 46 E N 0.613 120.824 120.200 0.018 0.000 2.338 46 E HA -0.083 4.268 4.350 0.002 0.000 0.197 46 E C -0.344 176.266 176.600 0.016 0.000 1.007 46 E CA 0.984 57.392 56.400 0.013 0.000 0.849 46 E CB -0.104 29.602 29.700 0.009 0.000 0.774 46 E HN 0.522 nan 8.360 nan 0.000 0.506 47 D N 2.021 122.436 120.400 0.024 0.000 2.563 47 D HA 0.028 4.670 4.640 0.002 0.000 0.222 47 D C -0.074 176.242 176.300 0.028 0.000 1.145 47 D CA 0.243 54.259 54.000 0.027 0.000 1.001 47 D CB 0.418 41.239 40.800 0.036 0.000 1.049 47 D HN 0.053 nan 8.370 nan 0.000 0.515 48 T N -1.612 112.947 114.554 0.009 0.000 2.943 48 T HA 0.749 5.100 4.350 0.002 0.000 0.284 48 T C 0.495 175.162 174.700 -0.056 0.000 1.015 48 T CA -0.960 61.128 62.100 -0.019 0.000 1.042 48 T CB 1.706 70.568 68.868 -0.010 0.000 1.055 48 T HN 0.248 nan 8.240 nan 0.000 0.500 49 I N -1.522 118.953 120.570 -0.157 0.000 2.689 49 I HA 0.780 4.952 4.170 0.002 0.000 0.299 49 I C -1.070 175.004 176.117 -0.071 0.000 1.059 49 I CA -0.909 60.327 61.300 -0.106 0.000 1.055 49 I CB 2.628 40.557 38.000 -0.118 0.000 1.243 49 I HN 0.563 nan 8.210 nan 0.000 0.425 50 T N 4.628 119.225 114.554 0.071 0.000 2.881 50 T HA 0.697 5.048 4.350 0.002 0.000 0.290 50 T C -1.241 173.670 174.700 0.351 0.000 1.000 50 T CA -0.494 61.678 62.100 0.122 0.000 0.978 50 T CB 1.233 70.151 68.868 0.083 0.000 0.997 50 T HN 0.758 nan 8.240 nan 0.000 0.443 51 Y N -0.035 120.409 120.300 0.239 0.000 2.788 51 Y HA 0.782 5.334 4.550 0.003 0.000 0.335 51 Y C -1.150 174.721 175.900 -0.049 0.000 1.287 51 Y CA -1.686 56.532 58.100 0.196 0.000 1.068 51 Y CB 1.006 39.498 38.460 0.054 0.000 1.340 51 Y HN 0.431 nan 8.280 nan 0.000 0.449 52 K N 0.753 120.973 120.400 -0.300 0.000 2.156 52 K HA 0.657 4.978 4.320 0.002 0.000 0.271 52 K C -1.753 174.739 176.600 -0.180 0.000 0.995 52 K CA -0.282 55.629 56.287 -0.626 0.000 0.890 52 K CB 1.043 32.944 32.500 -0.997 0.000 1.073 52 K HN 0.808 nan 8.250 nan 0.000 0.454 53 c N 7.446 125.929 118.600 -0.195 0.000 2.225 53 c HA 0.424 4.996 4.570 0.002 0.000 0.323 53 c C -2.179 171.898 174.090 -0.021 0.000 1.164 53 c CA -1.622 54.694 56.329 -0.022 0.000 1.565 53 c CB -0.202 42.279 42.510 -0.048 0.000 2.124 53 c HN 0.728 nan 8.230 nan 0.000 0.461 54 P HA 0.127 nan 4.420 nan 0.000 0.272 54 P C -0.530 176.812 177.300 0.071 0.000 1.230 54 P CA -0.287 62.822 63.100 0.014 0.000 0.788 54 P CB 0.883 32.588 31.700 0.009 0.000 0.949 55 L N 2.934 124.176 121.223 0.032 0.000 2.360 55 L HA 0.251 4.593 4.340 0.002 0.000 0.276 55 L C -0.763 176.131 176.870 0.039 0.000 1.121 55 L CA 0.227 55.094 54.840 0.045 0.000 0.845 55 L CB -0.525 41.544 42.059 0.017 0.000 1.143 55 L HN 0.212 nan 8.230 nan 0.000 0.452 56 L N 6.618 127.879 121.223 0.063 0.000 2.325 56 L HA 0.515 4.856 4.340 0.002 0.000 0.281 56 L C 0.889 177.761 176.870 0.004 0.000 1.004 56 L CA -0.727 54.111 54.840 -0.004 0.000 0.823 56 L CB 1.629 43.631 42.059 -0.095 0.000 1.236 56 L HN 0.732 nan 8.230 nan 0.000 0.415 57 R N 1.075 121.565 120.500 -0.017 0.000 2.041 57 R HA 0.144 4.485 4.340 0.002 0.000 0.221 57 R C 0.037 176.324 176.300 -0.021 0.000 1.196 57 R CA 0.758 56.851 56.100 -0.012 0.000 0.969 57 R CB 0.313 30.604 30.300 -0.014 0.000 0.858 57 R HN 0.524 nan 8.270 nan 0.000 0.444 58 Q N 1.118 120.896 119.800 -0.036 0.000 3.180 58 Q HA 0.330 4.672 4.340 0.002 0.000 0.317 58 Q C -1.436 174.529 176.000 -0.059 0.000 0.824 58 Q CA -0.090 55.689 55.803 -0.040 0.000 0.926 58 Q CB 1.019 29.740 28.738 -0.028 0.000 1.487 58 Q HN 0.228 nan 8.270 nan 0.000 0.389 59 N N 0.615 119.261 118.700 -0.091 0.000 2.371 59 N HA 0.178 4.920 4.740 0.002 0.000 0.280 59 N C -0.814 174.587 175.510 -0.180 0.000 1.084 59 N CA -0.507 52.474 53.050 -0.115 0.000 0.892 59 N CB 1.978 40.400 38.487 -0.108 0.000 1.653 59 N HN 0.068 nan 8.380 nan 0.000 0.480 60 E N 1.886 121.983 120.200 -0.171 0.000 2.413 60 E HA 0.152 4.504 4.350 0.002 0.000 0.263 60 E C -1.848 174.559 176.600 -0.321 0.000 1.015 60 E CA -0.844 55.419 56.400 -0.228 0.000 0.916 60 E CB 0.403 30.010 29.700 -0.154 0.000 0.947 60 E HN 0.335 nan 8.360 nan 0.000 0.440 61 P HA 0.129 nan 4.420 nan 0.000 0.275 61 P C -0.430 176.689 177.300 -0.302 0.000 1.228 61 P CA 0.055 62.805 63.100 -0.583 0.000 0.786 61 P CB 1.144 32.118 31.700 -1.209 0.000 0.927 62 E N 1.723 121.804 120.200 -0.199 0.000 2.278 62 E HA 0.133 4.485 4.350 0.002 0.000 0.272 62 E C -0.763 175.798 176.600 -0.064 0.000 0.890 62 E CA -0.351 55.982 56.400 -0.111 0.000 0.770 62 E CB 1.043 30.687 29.700 -0.095 0.000 1.212 62 E HN 0.469 nan 8.360 nan 0.000 0.415 63 D N 2.364 122.742 120.400 -0.036 0.000 2.837 63 D HA -0.194 4.447 4.640 0.002 0.000 0.230 63 D C -0.621 175.681 176.300 0.004 0.000 1.152 63 D CA 1.662 55.653 54.000 -0.016 0.000 0.736 63 D CB -1.477 39.309 40.800 -0.024 0.000 1.084 63 D HN 0.504 nan 8.370 nan 0.000 0.429 64 I N -3.851 116.744 120.570 0.042 0.000 2.994 64 I HA 0.623 4.795 4.170 0.002 0.000 0.306 64 I C -0.160 176.100 176.117 0.239 0.000 1.195 64 I CA -0.850 60.521 61.300 0.119 0.000 1.001 64 I CB 2.244 40.338 38.000 0.156 0.000 1.244 64 I HN -0.200 nan 8.210 nan 0.000 0.437 65 D N 1.682 122.252 120.400 0.283 0.000 2.599 65 D HA 0.293 4.934 4.640 0.002 0.000 0.249 65 D C -0.579 175.882 176.300 0.267 0.000 1.313 65 D CA -0.190 53.995 54.000 0.308 0.000 0.815 65 D CB 0.560 41.474 40.800 0.190 0.000 1.077 65 D HN 0.652 nan 8.370 nan 0.000 0.492 66 c N 1.036 119.855 118.600 0.366 0.000 2.931 66 c HA 0.758 5.329 4.570 0.002 0.000 0.370 66 c C -2.107 172.161 174.090 0.297 0.000 1.071 66 c CA -0.658 55.745 56.329 0.123 0.000 1.266 66 c CB -0.330 42.269 42.510 0.148 0.000 1.691 66 c HN 0.478 nan 8.230 nan 0.000 0.511 67 W N 3.886 125.196 121.300 0.016 0.000 3.066 67 W HA 0.754 5.415 4.660 0.002 0.000 0.330 67 W C -1.486 175.021 176.519 -0.020 0.000 1.253 67 W CA -0.729 56.611 57.345 -0.008 0.000 1.187 67 W CB -0.004 29.451 29.460 -0.008 0.000 1.434 67 W HN 0.700 nan 8.180 nan 0.000 0.572 68 c N 1.810 120.521 118.600 0.185 0.000 2.848 68 c HA 0.443 5.014 4.570 0.002 0.000 0.317 68 c C 1.041 175.210 174.090 0.132 0.000 1.260 68 c CA -0.372 55.995 56.329 0.063 0.000 1.656 68 c CB 1.889 44.401 42.510 0.004 0.000 2.174 68 c HN 0.805 nan 8.230 nan 0.000 0.479 69 N N -0.056 118.678 118.700 0.058 0.000 2.299 69 N HA -0.004 4.737 4.740 0.002 0.000 0.187 69 N C 0.602 176.115 175.510 0.004 0.000 1.099 69 N CA 1.067 54.150 53.050 0.055 0.000 0.867 69 N CB 0.331 38.845 38.487 0.044 0.000 0.974 69 N HN 0.619 nan 8.380 nan 0.000 0.477 70 S N -1.414 114.269 115.700 -0.029 0.000 2.918 70 S HA 0.275 4.747 4.470 0.002 0.000 0.264 70 S C -0.459 174.122 174.600 -0.031 0.000 1.078 70 S CA 0.065 58.240 58.200 -0.041 0.000 0.918 70 S CB 0.173 63.327 63.200 -0.078 0.000 0.882 70 S HN 0.249 nan 8.310 nan 0.000 0.466 71 T N 1.440 115.972 114.554 -0.037 0.000 2.971 71 T HA 0.457 4.808 4.350 0.002 0.000 0.304 71 T C -0.918 173.798 174.700 0.027 0.000 1.038 71 T CA -0.387 61.715 62.100 0.003 0.000 1.007 71 T CB 1.645 70.528 68.868 0.025 0.000 1.055 71 T HN 0.184 nan 8.240 nan 0.000 0.451 72 S N 2.617 118.329 115.700 0.020 0.000 2.544 72 S HA 0.353 4.824 4.470 0.002 0.000 0.290 72 S C -0.090 174.514 174.600 0.006 0.000 1.276 72 S CA 0.154 58.346 58.200 -0.013 0.000 1.075 72 S CB -0.202 62.968 63.200 -0.051 0.000 0.849 72 S HN 0.685 nan 8.310 nan 0.000 0.494 73 T N 5.233 119.776 114.554 -0.018 0.000 2.876 73 T HA 0.418 4.769 4.350 0.002 0.000 0.289 73 T C -0.897 173.743 174.700 -0.100 0.000 1.014 73 T CA -0.458 61.667 62.100 0.042 0.000 0.986 73 T CB 0.578 69.561 68.868 0.192 0.000 1.021 73 T HN 0.719 nan 8.240 nan 0.000 0.458 74 W N 1.461 122.709 121.300 -0.087 0.000 2.237 74 W HA 0.616 5.277 4.660 0.002 0.000 0.335 74 W C 0.028 176.443 176.519 -0.173 0.000 1.230 74 W CA -0.147 57.060 57.345 -0.231 0.000 1.253 74 W CB 0.840 29.993 29.460 -0.511 0.000 1.129 74 W HN 0.403 nan 8.180 nan 0.000 0.590 75 V N 2.371 122.288 119.914 0.005 0.000 2.925 75 V HA 0.730 4.852 4.120 0.002 0.000 0.311 75 V C -0.925 175.173 176.094 0.007 0.000 1.104 75 V CA -0.441 61.851 62.300 -0.012 0.000 0.954 75 V CB 2.476 34.173 31.823 -0.208 0.000 1.022 75 V HN 0.490 nan 8.190 nan 0.000 0.427 76 T N 5.954 120.584 114.554 0.126 0.000 2.971 76 T HA 0.737 5.088 4.350 0.002 0.000 0.304 76 T C -1.611 173.152 174.700 0.104 0.000 1.038 76 T CA -0.246 61.893 62.100 0.066 0.000 1.007 76 T CB 1.277 70.251 68.868 0.177 0.000 1.055 76 T HN 0.836 nan 8.240 nan 0.000 0.451 77 Y N -0.334 120.002 120.300 0.060 0.000 2.655 77 Y HA 0.853 5.404 4.550 0.002 0.000 0.336 77 Y C -0.050 175.887 175.900 0.062 0.000 1.154 77 Y CA -1.597 56.533 58.100 0.051 0.000 1.055 77 Y CB 0.740 39.225 38.460 0.042 0.000 1.295 77 Y HN 0.765 nan 8.280 nan 0.000 0.465 78 G N -0.639 108.342 108.800 0.301 0.000 2.461 78 G HA2 0.467 4.428 3.960 0.002 0.000 0.329 78 G HA3 0.467 4.428 3.960 0.002 0.000 0.329 78 G C -0.015 175.050 174.900 0.274 0.000 1.170 78 G CA -0.478 44.739 45.100 0.194 0.000 0.935 78 G HN 1.066 nan 8.290 nan 0.000 0.492 79 T N -3.206 111.456 114.554 0.180 0.000 3.040 79 T HA 0.140 4.492 4.350 0.002 0.000 0.266 79 T C 0.719 175.478 174.700 0.099 0.000 1.005 79 T CA -0.326 61.875 62.100 0.169 0.000 0.906 79 T CB -0.592 68.370 68.868 0.156 0.000 1.082 79 T HN 0.367 nan 8.240 nan 0.000 0.531 80 c N 4.075 122.723 118.600 0.080 0.000 2.662 80 c HA 0.552 5.124 4.570 0.002 0.000 0.420 80 c C 1.580 175.697 174.090 0.046 0.000 1.314 80 c CA -0.459 55.902 56.329 0.054 0.000 1.963 80 c CB 0.027 42.563 42.510 0.045 0.000 2.686 80 c HN 0.743 nan 8.230 nan 0.000 0.609 81 T N 0.000 114.575 114.554 0.034 0.000 0.000 81 T HA 0.000 4.351 4.350 0.002 0.000 0.000 81 T CA 0.000 62.116 62.100 0.027 0.000 0.000 81 T CB 0.000 68.882 68.868 0.023 0.000 0.000 81 T HN 0.000 nan 8.240 nan 0.000 0.000