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 2fle_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.565 120.381 119.800 0.027 0.000 2.256 2 Q HA 0.704 5.045 4.340 0.002 0.000 0.257 2 Q C -1.044 174.976 176.000 0.034 0.000 0.936 2 Q CA -0.707 55.114 55.803 0.029 0.000 0.903 2 Q CB 1.060 29.820 28.738 0.036 0.000 1.263 2 Q HN 0.391 nan 8.270 nan 0.000 0.440 3 I N 3.410 123.999 120.570 0.031 0.000 2.447 3 I HA 0.272 4.443 4.170 0.002 0.000 0.287 3 I C 0.218 176.363 176.117 0.046 0.000 1.023 3 I CA -0.780 60.543 61.300 0.037 0.000 1.083 3 I CB 2.038 40.049 38.000 0.018 0.000 1.245 3 I HN 0.718 nan 8.210 nan 0.000 0.434 4 T N 3.255 117.860 114.554 0.085 0.000 2.788 4 T HA 0.511 4.862 4.350 0.002 0.000 0.280 4 T C 0.403 175.121 174.700 0.029 0.000 0.984 4 T CA -0.585 61.575 62.100 0.100 0.000 0.972 4 T CB 1.292 70.334 68.868 0.291 0.000 1.039 4 T HN 0.478 nan 8.240 nan 0.000 0.530 5 L N -0.380 120.762 121.223 -0.135 0.000 2.965 5 L HA 0.338 4.679 4.340 0.002 0.000 0.254 5 L C 0.816 177.541 176.870 -0.241 0.000 1.220 5 L CA -0.548 54.180 54.840 -0.186 0.000 1.023 5 L CB -0.218 41.703 42.059 -0.228 0.000 1.355 5 L HN 0.742 nan 8.230 nan 0.000 0.545 6 W N 0.115 121.411 121.300 -0.007 0.000 2.595 6 W HA 0.018 4.679 4.660 0.000 0.000 0.257 6 W C 1.197 177.712 176.519 -0.007 0.000 1.267 6 W CA 0.227 57.568 57.345 -0.007 0.000 1.300 6 W CB 0.129 29.587 29.460 -0.004 0.000 1.120 6 W HN 0.157 nan 8.180 nan 0.000 0.618 7 Q N -0.272 119.623 119.800 0.158 0.000 2.458 7 Q HA 0.355 4.696 4.340 0.002 0.000 0.282 7 Q C -0.285 175.738 176.000 0.038 0.000 1.106 7 Q CA -1.205 54.653 55.803 0.092 0.000 0.814 7 Q CB 1.785 30.579 28.738 0.093 0.000 1.425 7 Q HN -0.066 nan 8.270 nan 0.000 0.437 8 R N 2.162 122.675 120.500 0.022 0.000 2.538 8 R HA 0.064 4.405 4.340 0.002 0.000 0.282 8 R C -1.829 174.475 176.300 0.006 0.000 1.009 8 R CA -0.780 55.322 56.100 0.003 0.000 1.063 8 R CB -0.036 30.265 30.300 0.002 0.000 0.945 8 R HN 0.221 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.244 9 P C -0.773 176.525 177.300 -0.004 0.000 1.769 9 P CA 0.273 63.371 63.100 -0.003 0.000 1.102 9 P CB 0.132 31.823 31.700 -0.015 0.000 1.937 10 L N 3.105 124.329 121.223 0.003 0.000 2.334 10 L HA 0.538 4.879 4.340 0.002 0.000 0.277 10 L C 0.858 177.729 176.870 0.003 0.000 1.075 10 L CA -0.906 53.935 54.840 0.001 0.000 0.804 10 L CB 1.654 43.715 42.059 0.004 0.000 1.174 10 L HN 0.114 nan 8.230 nan 0.000 0.438 11 V N -1.006 118.909 119.914 0.000 0.000 3.130 11 V HA 0.616 4.737 4.120 0.002 0.000 0.310 11 V C -0.223 175.874 176.094 0.005 0.000 1.158 11 V CA -0.653 61.649 62.300 0.004 0.000 1.029 11 V CB 1.888 33.709 31.823 -0.002 0.000 1.057 11 V HN 0.654 nan 8.190 nan 0.000 0.436 12 T N 4.026 118.586 114.554 0.010 0.000 2.799 12 T HA 0.729 5.080 4.350 0.002 0.000 0.286 12 T C -0.070 174.637 174.700 0.012 0.000 0.973 12 T CA -0.031 62.074 62.100 0.009 0.000 1.035 12 T CB 0.703 69.578 68.868 0.011 0.000 0.932 12 T HN 0.951 nan 8.240 nan 0.000 0.469 13 I N -0.286 120.287 120.570 0.006 0.000 2.892 13 I HA 0.762 4.933 4.170 0.002 0.000 0.306 13 I C -0.770 175.348 176.117 0.001 0.000 1.078 13 I CA -1.250 60.055 61.300 0.007 0.000 1.032 13 I CB 2.318 40.319 38.000 0.002 0.000 1.229 13 I HN 0.378 nan 8.210 nan 0.000 0.435 14 K N 5.482 125.883 120.400 0.002 0.000 2.413 14 K HA 0.698 5.019 4.320 0.002 0.000 0.257 14 K C -1.878 174.716 176.600 -0.011 0.000 0.946 14 K CA -0.691 55.593 56.287 -0.005 0.000 0.823 14 K CB 2.214 34.714 32.500 -0.001 0.000 1.109 14 K HN 0.847 nan 8.250 nan 0.000 0.427 15 I N 2.451 123.008 120.570 -0.023 0.000 2.692 15 I HA 0.337 4.508 4.170 0.002 0.000 0.293 15 I C 0.264 176.351 176.117 -0.050 0.000 1.200 15 I CA 0.038 61.317 61.300 -0.035 0.000 1.036 15 I CB 1.876 39.850 38.000 -0.043 0.000 1.258 15 I HN 0.885 nan 8.210 nan 0.000 0.421 16 G N 4.592 113.359 108.800 -0.055 0.000 2.283 16 G HA2 -0.150 3.811 3.960 0.002 0.000 0.280 16 G HA3 -0.150 3.811 3.960 0.002 0.000 0.280 16 G C 1.054 175.927 174.900 -0.043 0.000 1.029 16 G CA 0.594 45.656 45.100 -0.064 0.000 0.840 16 G HN 2.144 nan 8.290 nan 0.000 0.505 17 G N -2.181 106.600 108.800 -0.030 0.000 2.168 17 G HA2 -0.234 3.727 3.960 0.002 0.000 0.263 17 G HA3 -0.234 3.727 3.960 0.002 0.000 0.263 17 G C 0.210 175.097 174.900 -0.021 0.000 0.977 17 G CA 1.339 46.426 45.100 -0.021 0.000 0.659 17 G HN 1.230 nan 8.290 nan 0.000 0.533 18 Q N -0.799 118.985 119.800 -0.027 0.000 2.348 18 Q HA 0.760 5.101 4.340 0.002 0.000 0.271 18 Q C 0.055 176.043 176.000 -0.020 0.000 1.067 18 Q CA -0.880 54.908 55.803 -0.025 0.000 0.839 18 Q CB 1.922 30.641 28.738 -0.032 0.000 1.354 18 Q HN 0.303 nan 8.270 nan 0.000 0.447 19 L N 1.647 122.860 121.223 -0.016 0.000 2.295 19 L HA 0.589 4.930 4.340 0.002 0.000 0.285 19 L C -0.272 176.590 176.870 -0.013 0.000 1.035 19 L CA -0.472 54.361 54.840 -0.011 0.000 0.806 19 L CB 0.823 42.878 42.059 -0.007 0.000 1.214 19 L HN 0.445 nan 8.230 nan 0.000 0.426 20 K N 1.935 122.329 120.400 -0.011 0.000 2.509 20 K HA 0.456 4.777 4.320 0.002 0.000 0.266 20 K C -1.352 175.244 176.600 -0.007 0.000 0.987 20 K CA -0.909 55.371 56.287 -0.012 0.000 0.868 20 K CB 3.005 35.495 32.500 -0.017 0.000 1.421 20 K HN 0.453 nan 8.250 nan 0.000 0.444 21 E N 0.652 120.848 120.200 -0.007 0.000 2.179 21 E HA 0.598 4.949 4.350 0.002 0.000 0.275 21 E C -1.654 174.943 176.600 -0.006 0.000 0.945 21 E CA -0.602 55.795 56.400 -0.004 0.000 0.792 21 E CB 1.599 31.297 29.700 -0.003 0.000 1.125 21 E HN 0.615 nan 8.360 nan 0.000 0.397 22 A N 3.705 126.522 122.820 -0.005 0.000 2.498 22 A HA 0.513 4.834 4.320 0.002 0.000 0.298 22 A C -1.681 175.898 177.584 -0.007 0.000 1.075 22 A CA -0.766 51.267 52.037 -0.007 0.000 0.714 22 A CB 1.214 20.209 19.000 -0.007 0.000 1.299 22 A HN 0.584 nan 8.150 nan 0.000 0.407 23 L N 1.700 122.918 121.223 -0.009 0.000 2.281 23 L HA 0.430 4.771 4.340 0.002 0.000 0.285 23 L C -0.497 176.365 176.870 -0.013 0.000 1.074 23 L CA -0.083 54.750 54.840 -0.011 0.000 0.817 23 L CB 0.462 42.515 42.059 -0.011 0.000 1.168 23 L HN 0.590 nan 8.230 nan 0.000 0.434 24 L N 5.194 126.408 121.223 -0.016 0.000 2.407 24 L HA 0.201 4.542 4.340 0.002 0.000 0.282 24 L C -0.270 176.588 176.870 -0.021 0.000 1.110 24 L CA 0.039 54.867 54.840 -0.020 0.000 0.863 24 L CB 0.124 42.168 42.059 -0.025 0.000 1.207 24 L HN 0.582 nan 8.230 nan 0.000 0.454 25 D N 2.206 122.595 120.400 -0.018 0.000 2.464 25 D HA 0.089 4.730 4.640 0.002 0.000 0.243 25 D C 1.277 177.567 176.300 -0.017 0.000 1.104 25 D CA -0.372 53.617 54.000 -0.019 0.000 0.883 25 D CB 1.380 42.172 40.800 -0.014 0.000 1.050 25 D HN 0.574 nan 8.370 nan 0.000 0.524 26 T N -0.196 114.345 114.554 -0.022 0.000 2.977 26 T HA -0.029 4.322 4.350 0.002 0.000 0.271 26 T C 1.730 176.420 174.700 -0.016 0.000 1.105 26 T CA 0.832 62.921 62.100 -0.018 0.000 1.116 26 T CB 0.023 68.877 68.868 -0.022 0.000 0.878 26 T HN 0.300 nan 8.240 nan 0.000 0.509 27 G N 0.736 109.525 108.800 -0.020 0.000 2.880 27 G HA2 0.475 4.436 3.960 0.002 0.000 0.209 27 G HA3 0.475 4.436 3.960 0.002 0.000 0.209 27 G C 0.501 175.396 174.900 -0.009 0.000 1.157 27 G CA 0.059 45.149 45.100 -0.017 0.000 0.779 27 G HN 0.827 nan 8.290 nan 0.000 0.539 28 A N 0.458 123.274 122.820 -0.006 0.000 2.274 28 A HA 0.531 4.852 4.320 0.002 0.000 0.309 28 A C 0.646 178.233 177.584 0.004 0.000 1.226 28 A CA -0.434 51.603 52.037 0.001 0.000 0.853 28 A CB 0.828 19.828 19.000 0.001 0.000 1.146 28 A HN 0.033 nan 8.150 nan 0.000 0.518 29 D N 0.820 121.225 120.400 0.008 0.000 2.144 29 D HA -0.040 4.601 4.640 0.002 0.000 0.200 29 D C 0.085 176.393 176.300 0.014 0.000 0.978 29 D CA 1.534 55.541 54.000 0.011 0.000 0.833 29 D CB 0.212 41.020 40.800 0.012 0.000 0.961 29 D HN 0.629 nan 8.370 nan 0.000 0.470 30 D N -0.671 119.739 120.400 0.017 0.000 2.392 30 D HA 0.279 4.920 4.640 0.002 0.000 0.246 30 D C -0.306 176.005 176.300 0.020 0.000 1.013 30 D CA -0.275 53.738 54.000 0.022 0.000 0.993 30 D CB 1.379 42.197 40.800 0.029 0.000 1.219 30 D HN -0.254 nan 8.370 nan 0.000 0.538 31 T N 0.476 115.045 114.554 0.025 0.000 2.758 31 T HA 0.425 4.776 4.350 0.002 0.000 0.285 31 T C -0.600 174.116 174.700 0.027 0.000 0.981 31 T CA -0.514 61.599 62.100 0.021 0.000 0.965 31 T CB 1.083 69.964 68.868 0.021 0.000 0.927 31 T HN 0.109 nan 8.240 nan 0.000 0.448 32 V N 6.361 126.286 119.914 0.019 0.000 2.577 32 V HA 0.658 4.779 4.120 0.002 0.000 0.303 32 V C -1.335 174.764 176.094 0.007 0.000 1.042 32 V CA -0.795 61.517 62.300 0.020 0.000 0.872 32 V CB 1.249 33.083 31.823 0.019 0.000 0.998 32 V HN 0.769 nan 8.190 nan 0.000 0.423 33 L N 5.110 126.335 121.223 0.004 0.000 2.342 33 L HA 0.636 4.977 4.340 0.002 0.000 0.271 33 L C 0.363 177.224 176.870 -0.016 0.000 1.008 33 L CA -0.842 53.992 54.840 -0.010 0.000 0.818 33 L CB 2.018 44.065 42.059 -0.022 0.000 1.296 33 L HN 0.609 nan 8.230 nan 0.000 0.427 34 E N 0.608 120.795 120.200 -0.021 0.000 2.442 34 E HA -0.040 4.311 4.350 0.002 0.000 0.260 34 E C -0.403 176.177 176.600 -0.034 0.000 1.148 34 E CA -0.296 56.089 56.400 -0.025 0.000 0.976 34 E CB 0.428 30.114 29.700 -0.024 0.000 0.967 34 E HN 0.353 nan 8.360 nan 0.000 0.454 35 E N 1.710 121.887 120.200 -0.037 0.000 2.652 35 E HA -0.046 4.305 4.350 0.002 0.000 0.255 35 E C -0.618 175.952 176.600 -0.051 0.000 0.952 35 E CA 0.853 57.225 56.400 -0.048 0.000 0.947 35 E CB 0.055 29.727 29.700 -0.047 0.000 0.912 35 E HN 0.441 nan 8.360 nan 0.000 0.489 36 M N 1.227 120.787 119.600 -0.066 0.000 2.880 36 M HA 0.400 4.881 4.480 0.002 0.000 0.269 36 M C -0.881 175.363 176.300 -0.093 0.000 1.248 36 M CA -0.976 54.280 55.300 -0.073 0.000 0.821 36 M CB 1.677 34.229 32.600 -0.080 0.000 1.650 36 M HN 0.177 nan 8.290 nan 0.000 0.479 37 S N 1.459 117.107 115.700 -0.087 0.000 2.411 37 S HA 0.668 5.139 4.470 0.002 0.000 0.294 37 S C -1.050 173.467 174.600 -0.139 0.000 1.115 37 S CA -0.603 57.545 58.200 -0.086 0.000 1.071 37 S CB -0.269 62.901 63.200 -0.050 0.000 0.967 37 S HN 0.584 nan 8.310 nan 0.000 0.488 38 L N 6.542 127.638 121.223 -0.211 0.000 2.381 38 L HA 0.644 4.984 4.340 0.002 0.000 0.268 38 L C -1.968 174.811 176.870 -0.151 0.000 0.997 38 L CA -1.970 52.669 54.840 -0.336 0.000 0.818 38 L CB 2.414 43.942 42.059 -0.885 0.000 1.310 38 L HN 0.545 nan 8.230 nan 0.000 0.416 39 P HA 0.582 nan 4.420 nan 0.000 0.282 39 P C -0.221 177.192 177.300 0.190 0.000 1.259 39 P CA 0.034 63.177 63.100 0.072 0.000 0.826 39 P CB 1.931 33.653 31.700 0.037 0.000 1.064 40 G N 1.013 109.950 108.800 0.229 0.000 2.631 40 G HA2 -0.108 3.853 3.960 0.002 0.000 0.504 40 G HA3 -0.108 3.853 3.960 0.002 0.000 0.504 40 G C -1.005 174.091 174.900 0.326 0.000 1.306 40 G CA -0.853 44.396 45.100 0.249 0.000 0.897 40 G HN 0.677 nan 8.290 nan 0.000 0.520 41 K N 0.037 120.547 120.400 0.184 0.000 2.202 41 K HA 0.554 4.875 4.320 0.002 0.000 0.264 41 K C 0.276 176.898 176.600 0.037 0.000 1.010 41 K CA 0.343 56.651 56.287 0.035 0.000 0.940 41 K CB 0.866 33.336 32.500 -0.051 0.000 0.983 41 K HN 0.717 nan 8.250 nan 0.000 0.475 42 W N 0.167 121.320 121.300 -0.246 0.000 3.118 42 W HA 0.483 5.144 4.660 0.002 0.000 0.328 42 W C -1.467 174.896 176.519 -0.260 0.000 1.239 42 W CA -0.982 56.081 57.345 -0.469 0.000 1.176 42 W CB 0.593 29.451 29.460 -1.003 0.000 1.433 42 W HN 0.325 nan 8.180 nan 0.000 0.562 43 K N 2.653 123.077 120.400 0.040 0.000 2.345 43 K HA 0.388 4.709 4.320 0.002 0.000 0.255 43 K C -2.472 174.255 176.600 0.211 0.000 0.934 43 K CA -1.782 54.496 56.287 -0.015 0.000 0.801 43 K CB 2.778 35.255 32.500 -0.037 0.000 1.137 43 K HN 0.013 nan 8.250 nan 0.000 0.424 44 P HA 0.039 nan 4.420 nan 0.000 0.271 44 P C -1.105 176.272 177.300 0.128 0.000 1.220 44 P CA 0.057 63.319 63.100 0.270 0.000 0.768 44 P CB 0.923 32.762 31.700 0.232 0.000 0.848 45 K N 3.005 123.472 120.400 0.113 0.000 2.480 45 K HA 0.659 4.980 4.320 0.002 0.000 0.258 45 K C -1.312 175.331 176.600 0.072 0.000 0.990 45 K CA -1.189 55.140 56.287 0.070 0.000 0.857 45 K CB 1.925 34.462 32.500 0.061 0.000 1.384 45 K HN 0.326 nan 8.250 nan 0.000 0.446 46 M N 4.250 123.881 119.600 0.051 0.000 2.197 46 M HA 0.455 4.935 4.480 0.002 0.000 0.301 46 M C -1.251 175.089 176.300 0.067 0.000 0.987 46 M CA -0.595 54.747 55.300 0.069 0.000 0.921 46 M CB 1.244 33.834 32.600 -0.016 0.000 1.569 46 M HN 0.547 nan 8.290 nan 0.000 0.431 47 I N 1.094 121.730 120.570 0.110 0.000 2.740 47 I HA 1.045 5.216 4.170 0.002 0.000 0.303 47 I C -0.114 176.081 176.117 0.130 0.000 1.044 47 I CA -0.859 60.495 61.300 0.090 0.000 1.064 47 I CB 2.016 40.057 38.000 0.068 0.000 1.249 47 I HN 0.668 nan 8.210 nan 0.000 0.433 48 G N 1.558 110.417 108.800 0.097 0.000 2.597 48 G HA2 0.860 4.821 3.960 0.002 0.000 0.317 48 G HA3 0.860 4.821 3.960 0.002 0.000 0.317 48 G C -0.604 174.337 174.900 0.067 0.000 1.230 48 G CA -0.561 44.606 45.100 0.111 0.000 0.996 48 G HN 1.201 nan 8.290 nan 0.000 0.490 49 G N -1.428 107.407 108.800 0.058 0.000 2.348 49 G HA2 0.374 4.335 3.960 0.002 0.000 0.296 49 G HA3 0.374 4.335 3.960 0.002 0.000 0.296 49 G C -1.226 173.688 174.900 0.024 0.000 1.258 49 G CA -0.829 44.289 45.100 0.031 0.000 0.868 49 G HN 0.549 nan 8.290 nan 0.000 0.488 50 I N 1.872 122.448 120.570 0.009 0.000 2.618 50 I HA 0.366 4.537 4.170 0.002 0.000 0.284 50 I C 1.744 177.860 176.117 -0.003 0.000 1.146 50 I CA 2.164 63.466 61.300 0.003 0.000 1.425 50 I CB 0.264 38.261 38.000 -0.005 0.000 1.383 50 I HN 1.780 nan 8.210 nan 0.000 0.562 51 G N 4.191 112.989 108.800 -0.002 0.000 2.234 51 G HA2 -0.085 3.876 3.960 0.002 0.000 0.235 51 G HA3 -0.085 3.876 3.960 0.002 0.000 0.235 51 G C 0.600 175.488 174.900 -0.020 0.000 0.997 51 G CA 0.087 45.177 45.100 -0.017 0.000 0.623 51 G HN 1.553 nan 8.290 nan 0.000 0.514 52 G N -0.846 107.961 108.800 0.012 0.000 2.217 52 G HA2 0.538 4.499 3.960 0.002 0.000 0.173 52 G HA3 0.538 4.499 3.960 0.002 0.000 0.173 52 G C -0.273 174.695 174.900 0.112 0.000 1.324 52 G CA 0.196 45.329 45.100 0.055 0.000 1.225 52 G HN 1.865 nan 8.290 nan 0.000 0.494 53 F N 0.354 120.305 119.950 0.000 0.000 2.611 53 F HA 0.919 5.447 4.527 0.001 0.000 0.324 53 F C -0.186 175.615 175.800 0.002 0.000 1.061 53 F CA -1.269 56.732 58.000 0.002 0.000 0.954 53 F CB 1.567 40.569 39.000 0.004 0.000 1.301 53 F HN 0.925 nan 8.300 nan 0.000 0.482 54 I N -0.823 119.844 120.570 0.161 0.000 2.894 54 I HA 0.639 4.810 4.170 0.002 0.000 0.302 54 I C -1.630 174.606 176.117 0.199 0.000 1.188 54 I CA -1.307 60.028 61.300 0.058 0.000 1.014 54 I CB 2.600 40.599 38.000 -0.003 0.000 1.242 54 I HN 0.606 nan 8.210 nan 0.000 0.430 55 K N 3.953 124.443 120.400 0.150 0.000 2.183 55 K HA 0.705 5.026 4.320 0.002 0.000 0.274 55 K C -0.521 176.118 176.600 0.066 0.000 1.009 55 K CA -0.649 55.721 56.287 0.138 0.000 0.888 55 K CB 2.006 34.589 32.500 0.138 0.000 1.078 55 K HN 0.587 nan 8.250 nan 0.000 0.459 56 V N -0.705 119.244 119.914 0.059 0.000 3.158 56 V HA 0.585 4.706 4.120 0.002 0.000 0.311 56 V C -0.879 175.216 176.094 0.002 0.000 1.181 56 V CA -1.364 60.945 62.300 0.015 0.000 1.054 56 V CB 1.931 33.773 31.823 0.032 0.000 1.085 56 V HN 0.653 nan 8.190 nan 0.000 0.446 57 R N 1.314 121.765 120.500 -0.082 0.000 2.346 57 R HA 0.495 4.836 4.340 0.002 0.000 0.311 57 R C -0.753 175.526 176.300 -0.036 0.000 0.983 57 R CA -0.458 55.550 56.100 -0.154 0.000 0.880 57 R CB 1.837 31.710 30.300 -0.711 0.000 1.100 57 R HN 0.885 nan 8.270 nan 0.000 0.453 58 Q N 3.245 123.060 119.800 0.026 0.000 2.314 58 Q HA 0.224 4.565 4.340 0.002 0.000 0.259 58 Q C -1.483 174.491 176.000 -0.043 0.000 0.951 58 Q CA -0.455 55.372 55.803 0.040 0.000 0.909 58 Q CB 0.799 29.575 28.738 0.063 0.000 1.236 58 Q HN 0.518 nan 8.270 nan 0.000 0.444 59 Y N 2.493 122.865 120.300 0.120 0.000 2.335 59 Y HA 0.312 4.863 4.550 0.002 0.000 0.338 59 Y C -0.569 175.376 175.900 0.075 0.000 0.977 59 Y CA -0.730 57.440 58.100 0.115 0.000 1.114 59 Y CB 1.678 40.189 38.460 0.086 0.000 1.182 59 Y HN 0.647 nan 8.280 nan 0.000 0.463 60 D N 1.004 121.522 120.400 0.198 0.000 2.326 60 D HA 0.334 4.975 4.640 0.002 0.000 0.248 60 D C -0.768 175.600 176.300 0.113 0.000 1.001 60 D CA -0.523 53.552 54.000 0.125 0.000 0.961 60 D CB 0.957 41.805 40.800 0.080 0.000 1.183 60 D HN 0.475 nan 8.370 nan 0.000 0.502 61 Q N -0.218 119.630 119.800 0.079 0.000 2.451 61 Q HA -0.163 4.178 4.340 0.002 0.000 0.305 61 Q C -0.751 175.287 176.000 0.064 0.000 1.345 61 Q CA 0.316 56.156 55.803 0.062 0.000 0.854 61 Q CB -0.919 27.852 28.738 0.055 0.000 1.162 61 Q HN 0.362 nan 8.270 nan 0.000 0.440 62 I N 1.255 121.864 120.570 0.065 0.000 2.353 62 I HA 0.216 4.387 4.170 0.002 0.000 0.293 62 I C 0.342 176.474 176.117 0.025 0.000 0.992 62 I CA -0.836 60.490 61.300 0.044 0.000 1.268 62 I CB 1.072 39.095 38.000 0.038 0.000 1.387 62 I HN 0.203 nan 8.210 nan 0.000 0.478 63 L N 8.597 129.829 121.223 0.014 0.000 2.319 63 L HA 0.487 4.828 4.340 0.002 0.000 0.280 63 L C -0.545 176.327 176.870 0.004 0.000 1.099 63 L CA 0.428 55.275 54.840 0.012 0.000 0.828 63 L CB 0.583 42.648 42.059 0.009 0.000 1.150 63 L HN 0.535 nan 8.230 nan 0.000 0.442 64 I N 4.035 124.612 120.570 0.011 0.000 2.619 64 I HA 0.414 4.585 4.170 0.002 0.000 0.292 64 I C -1.251 174.879 176.117 0.021 0.000 1.100 64 I CA -0.502 60.803 61.300 0.009 0.000 1.043 64 I CB 1.943 39.948 38.000 0.009 0.000 1.239 64 I HN 0.774 nan 8.210 nan 0.000 0.420 65 E N 7.781 127.993 120.200 0.021 0.000 2.141 65 E HA 0.462 4.813 4.350 0.002 0.000 0.259 65 E C -1.450 175.175 176.600 0.043 0.000 0.883 65 E CA -0.549 55.873 56.400 0.036 0.000 0.744 65 E CB 1.143 30.858 29.700 0.026 0.000 1.150 65 E HN 0.516 nan 8.360 nan 0.000 0.420 66 I N 4.473 125.080 120.570 0.063 0.000 2.312 66 I HA 0.129 4.300 4.170 0.002 0.000 0.290 66 I C 0.395 176.567 176.117 0.092 0.000 1.008 66 I CA -0.752 60.578 61.300 0.050 0.000 1.226 66 I CB 1.289 39.300 38.000 0.018 0.000 1.371 66 I HN 0.773 nan 8.210 nan 0.000 0.468 67 C N 6.059 125.403 119.300 0.073 0.000 3.989 67 C HA -0.210 4.251 4.460 0.002 0.000 0.297 67 C C 1.530 176.648 174.990 0.212 0.000 1.435 67 C CA 0.745 59.824 59.018 0.102 0.000 2.040 67 C CB -2.355 25.421 27.740 0.060 0.000 1.308 67 C HN 1.326 nan 8.230 nan 0.000 0.704 68 G N -0.015 108.878 108.800 0.155 0.000 2.175 68 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 68 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 68 G C -0.371 174.535 174.900 0.009 0.000 0.982 68 G CA 0.612 45.762 45.100 0.084 0.000 0.641 68 G HN 1.108 nan 8.290 nan 0.000 0.527 69 H N 0.615 119.687 119.070 0.004 0.000 2.505 69 H HA 0.599 5.156 4.556 0.001 0.000 0.338 69 H C 0.288 175.619 175.328 0.004 0.000 1.057 69 H CA -0.490 55.561 56.048 0.004 0.000 1.202 69 H CB 1.131 30.896 29.762 0.006 0.000 1.466 69 H HN 0.243 nan 8.280 nan 0.000 0.499 70 K N 1.759 122.209 120.400 0.083 0.000 2.185 70 K HA 0.765 5.086 4.320 0.002 0.000 0.271 70 K C -0.537 176.098 176.600 0.060 0.000 1.013 70 K CA -0.627 55.692 56.287 0.053 0.000 0.943 70 K CB 1.245 33.759 32.500 0.023 0.000 0.998 70 K HN 0.684 nan 8.250 nan 0.000 0.468 71 A N 2.655 125.502 122.820 0.044 0.000 2.589 71 A HA 0.570 4.891 4.320 0.002 0.000 0.296 71 A C -1.352 176.250 177.584 0.030 0.000 1.062 71 A CA -0.760 51.300 52.037 0.039 0.000 0.686 71 A CB 0.986 20.010 19.000 0.040 0.000 1.282 71 A HN 0.632 nan 8.150 nan 0.000 0.404 72 I N 1.334 121.922 120.570 0.029 0.000 2.465 72 I HA 0.722 4.892 4.170 0.002 0.000 0.291 72 I C 0.600 176.736 176.117 0.032 0.000 1.014 72 I CA -0.202 61.115 61.300 0.029 0.000 1.093 72 I CB 2.223 40.239 38.000 0.028 0.000 1.267 72 I HN 1.025 nan 8.210 nan 0.000 0.431 73 G N 3.200 112.022 108.800 0.037 0.000 2.489 73 G HA2 0.317 4.277 3.960 0.002 0.000 0.305 73 G HA3 0.317 4.277 3.960 0.002 0.000 0.305 73 G C -1.339 173.594 174.900 0.055 0.000 1.311 73 G CA -0.477 44.648 45.100 0.041 0.000 0.813 73 G HN 0.334 nan 8.290 nan 0.000 0.480 74 T N 0.308 114.897 114.554 0.058 0.000 2.832 74 T HA 0.528 4.879 4.350 0.002 0.000 0.296 74 T C -0.265 174.483 174.700 0.080 0.000 0.968 74 T CA 0.004 62.151 62.100 0.078 0.000 1.107 74 T CB 1.305 70.213 68.868 0.067 0.000 0.916 74 T HN 0.534 nan 8.240 nan 0.000 0.517 75 V N 5.013 124.997 119.914 0.116 0.000 2.588 75 V HA 0.446 4.567 4.120 0.002 0.000 0.304 75 V C -0.307 175.881 176.094 0.158 0.000 1.042 75 V CA -0.897 61.465 62.300 0.103 0.000 0.877 75 V CB 1.727 33.589 31.823 0.065 0.000 0.996 75 V HN 0.714 nan 8.190 nan 0.000 0.425 76 L N 4.954 126.243 121.223 0.110 0.000 2.309 76 L HA 0.739 5.080 4.340 0.002 0.000 0.282 76 L C -0.713 176.211 176.870 0.092 0.000 1.036 76 L CA -0.832 54.075 54.840 0.112 0.000 0.806 76 L CB 1.838 43.940 42.059 0.071 0.000 1.220 76 L HN 0.335 nan 8.230 nan 0.000 0.429 77 V N 1.666 121.640 119.914 0.100 0.000 2.531 77 V HA 0.937 5.058 4.120 0.002 0.000 0.301 77 V C 0.284 176.374 176.094 -0.007 0.000 1.034 77 V CA -0.269 62.057 62.300 0.044 0.000 0.865 77 V CB 1.309 33.174 31.823 0.071 0.000 0.995 77 V HN 1.017 nan 8.190 nan 0.000 0.424 78 G N 4.527 113.316 108.800 -0.018 0.000 2.427 78 G HA2 0.466 4.427 3.960 0.002 0.000 0.306 78 G HA3 0.466 4.427 3.960 0.002 0.000 0.306 78 G C -2.985 171.899 174.900 -0.026 0.000 1.280 78 G CA -0.460 44.622 45.100 -0.029 0.000 0.837 78 G HN 0.394 nan 8.290 nan 0.000 0.482 79 P HA 0.139 nan 4.420 nan 0.000 0.249 79 P C 0.337 177.621 177.300 -0.026 0.000 1.686 79 P CA 0.465 63.547 63.100 -0.029 0.000 0.873 79 P CB -0.414 31.265 31.700 -0.035 0.000 1.828 80 T N 1.085 115.627 114.554 -0.019 0.000 2.897 80 T HA 0.269 4.620 4.350 0.002 0.000 0.294 80 T C -1.477 173.212 174.700 -0.019 0.000 1.004 80 T CA -1.693 60.398 62.100 -0.016 0.000 1.106 80 T CB 0.703 69.565 68.868 -0.009 0.000 0.949 80 T HN -0.041 nan 8.240 nan 0.000 0.520 81 P HA 0.279 nan 4.420 nan 0.000 0.226 81 P C -0.460 176.831 177.300 -0.016 0.000 1.153 81 P CA 0.272 63.360 63.100 -0.019 0.000 0.777 81 P CB 0.285 31.974 31.700 -0.019 0.000 0.794 82 A N -1.119 121.693 122.820 -0.014 0.000 2.604 82 A HA 0.453 4.774 4.320 0.002 0.000 0.295 82 A C -1.183 176.394 177.584 -0.011 0.000 1.067 82 A CA -0.768 51.262 52.037 -0.012 0.000 0.683 82 A CB 0.689 19.682 19.000 -0.011 0.000 1.281 82 A HN -0.224 nan 8.150 nan 0.000 0.407 83 N N 0.862 119.556 118.700 -0.011 0.000 2.452 83 N HA 0.369 5.110 4.740 0.002 0.000 0.266 83 N C -0.891 174.615 175.510 -0.008 0.000 1.175 83 N CA 0.566 53.610 53.050 -0.010 0.000 0.945 83 N CB 0.587 39.067 38.487 -0.012 0.000 1.063 83 N HN 0.533 nan 8.380 nan 0.000 0.472 84 I N 3.135 123.702 120.570 -0.005 0.000 2.406 84 I HA 0.290 4.461 4.170 0.002 0.000 0.290 84 I C -0.230 175.886 176.117 -0.002 0.000 0.999 84 I CA -0.731 60.566 61.300 -0.004 0.000 1.124 84 I CB 1.674 39.673 38.000 -0.002 0.000 1.289 84 I HN 0.162 nan 8.210 nan 0.000 0.441 85 I N 5.661 126.229 120.570 -0.004 0.000 2.306 85 I HA 0.349 4.520 4.170 0.002 0.000 0.288 85 I C 0.858 176.973 176.117 -0.003 0.000 1.036 85 I CA -0.002 61.296 61.300 -0.003 0.000 1.221 85 I CB 0.529 38.525 38.000 -0.008 0.000 1.385 85 I HN 0.609 nan 8.210 nan 0.000 0.472 86 G N 5.594 114.395 108.800 0.002 0.000 2.557 86 G HA2 0.342 4.303 3.960 0.002 0.000 0.292 86 G HA3 0.342 4.303 3.960 0.002 0.000 0.292 86 G C 0.910 175.811 174.900 0.002 0.000 1.237 86 G CA -0.526 44.576 45.100 0.003 0.000 0.978 86 G HN 0.574 nan 8.290 nan 0.000 0.498 87 R N 0.156 120.657 120.500 0.003 0.000 2.159 87 R HA -0.145 4.196 4.340 0.002 0.000 0.237 87 R C 2.348 178.652 176.300 0.007 0.000 1.131 87 R CA 1.423 57.525 56.100 0.003 0.000 0.982 87 R CB -0.160 30.142 30.300 0.004 0.000 0.868 87 R HN 0.714 nan 8.270 nan 0.000 0.453 88 N N 1.116 119.822 118.700 0.011 0.000 2.272 88 N HA -0.188 4.553 4.740 0.002 0.000 0.185 88 N C 1.478 176.997 175.510 0.015 0.000 1.014 88 N CA 1.409 54.468 53.050 0.015 0.000 0.870 88 N CB -0.164 38.335 38.487 0.020 0.000 0.975 88 N HN 0.314 nan 8.380 nan 0.000 0.433 89 L N -0.284 120.946 121.223 0.012 0.000 2.500 89 L HA 0.228 4.569 4.340 0.002 0.000 0.219 89 L C 2.413 179.284 176.870 0.003 0.000 1.057 89 L CA -0.020 54.827 54.840 0.011 0.000 0.854 89 L CB -0.136 41.930 42.059 0.011 0.000 1.078 89 L HN -0.028 nan 8.230 nan 0.000 0.480 90 L N 0.396 121.617 121.223 -0.004 0.000 2.079 90 L HA -0.203 4.138 4.340 0.002 0.000 0.210 90 L C 2.798 179.661 176.870 -0.012 0.000 1.081 90 L CA 2.028 56.859 54.840 -0.015 0.000 0.752 90 L CB -1.038 41.013 42.059 -0.015 0.000 0.896 90 L HN 0.466 nan 8.230 nan 0.000 0.433 91 T N -3.432 111.122 114.554 -0.000 0.000 2.788 91 T HA -0.234 4.117 4.350 0.002 0.000 0.268 91 T C 1.744 176.450 174.700 0.010 0.000 1.044 91 T CA 0.992 63.095 62.100 0.005 0.000 1.139 91 T CB -0.295 68.578 68.868 0.009 0.000 0.867 91 T HN 0.391 nan 8.240 nan 0.000 0.454 92 Q N 0.907 120.716 119.800 0.014 0.000 2.224 92 Q HA 0.106 4.447 4.340 0.002 0.000 0.203 92 Q C 2.242 178.263 176.000 0.036 0.000 0.970 92 Q CA 1.181 56.999 55.803 0.025 0.000 0.865 92 Q CB -0.395 28.360 28.738 0.028 0.000 0.922 92 Q HN 0.850 nan 8.270 nan 0.000 0.445 93 I N -4.118 116.460 120.570 0.013 0.000 3.861 93 I HA 0.378 4.549 4.170 0.002 0.000 0.329 93 I C 0.725 176.827 176.117 -0.025 0.000 1.321 93 I CA 0.345 61.646 61.300 0.001 0.000 1.126 93 I CB -0.040 37.894 38.000 -0.110 0.000 1.018 93 I HN 0.106 nan 8.210 nan 0.000 0.407 94 G N 1.707 110.507 108.800 -0.001 0.000 2.221 94 G HA2 -0.320 3.641 3.960 0.002 0.000 0.265 94 G HA3 -0.320 3.641 3.960 0.002 0.000 0.265 94 G C 0.219 175.106 174.900 -0.021 0.000 1.041 94 G CA 0.187 45.288 45.100 0.002 0.000 0.807 94 G HN 0.627 nan 8.290 nan 0.000 0.502 95 C N 1.745 121.023 119.300 -0.036 0.000 2.585 95 C HA 0.813 5.274 4.460 0.002 0.000 0.406 95 C C 1.161 176.144 174.990 -0.013 0.000 1.312 95 C CA 0.735 59.731 59.018 -0.038 0.000 1.924 95 C CB -0.285 27.425 27.740 -0.050 0.000 2.578 95 C HN 1.120 nan 8.230 nan 0.000 0.580 96 T N 4.666 119.218 114.554 -0.004 0.000 2.901 96 T HA 0.627 4.978 4.350 0.002 0.000 0.293 96 T C -0.865 173.849 174.700 0.024 0.000 1.084 96 T CA -0.803 61.304 62.100 0.012 0.000 1.008 96 T CB 1.005 69.882 68.868 0.015 0.000 1.170 96 T HN 0.626 nan 8.240 nan 0.000 0.509 97 L N 1.845 123.096 121.223 0.047 0.000 2.334 97 L HA 0.610 4.951 4.340 0.002 0.000 0.275 97 L C -0.095 176.851 176.870 0.127 0.000 1.036 97 L CA -0.971 53.916 54.840 0.078 0.000 0.807 97 L CB 1.262 43.375 42.059 0.089 0.000 1.231 97 L HN 0.709 nan 8.230 nan 0.000 0.438 98 N N 3.098 121.894 118.700 0.160 0.000 2.287 98 N HA 0.647 5.388 4.740 0.002 0.000 0.289 98 N C -1.271 174.408 175.510 0.282 0.000 1.066 98 N CA -0.321 52.822 53.050 0.155 0.000 0.841 98 N CB 2.938 41.465 38.487 0.068 0.000 1.599 98 N HN 0.439 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574