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 2c7d_1_R DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.111 176.117 -0.010 0.000 1.063 3 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 4 R N 3.646 124.139 120.500 -0.012 0.000 3.072 4 R HA 0.610 4.950 4.340 -0.000 0.000 0.293 4 R C -3.092 173.201 176.300 -0.013 0.000 1.210 4 R CA -0.897 55.197 56.100 -0.009 0.000 1.121 4 R CB 1.115 31.414 30.300 -0.001 0.000 1.286 4 R HN 0.759 nan 8.270 nan 0.000 0.393 5 P HA 0.102 nan 4.420 nan 0.000 0.275 5 P C -0.345 176.943 177.300 -0.020 0.000 1.227 5 P CA -0.528 62.552 63.100 -0.033 0.000 0.781 5 P CB 0.863 32.535 31.700 -0.047 0.000 0.906 6 L N 4.773 125.967 121.223 -0.048 0.000 2.796 6 L HA 0.143 4.483 4.340 -0.000 0.000 0.235 6 L C -0.022 176.775 176.870 -0.122 0.000 1.344 6 L CA 0.342 55.159 54.840 -0.037 0.000 1.245 6 L CB -2.636 39.386 42.059 -0.062 0.000 1.556 6 L HN 0.850 nan 8.230 nan 0.000 0.423 7 H N -0.853 118.202 119.070 -0.025 0.000 4.358 7 H HA -0.188 4.368 4.556 -0.000 0.000 0.268 7 H C 0.674 175.987 175.328 -0.026 0.000 0.606 7 H CA 0.492 56.526 56.048 -0.023 0.000 0.739 7 H CB -0.988 28.763 29.762 -0.017 0.000 1.122 7 H HN 0.503 nan 8.280 nan 0.000 0.308 8 D N 0.304 120.759 120.400 0.092 0.000 3.624 8 D HA -0.302 4.338 4.640 -0.000 0.000 0.198 8 D C 0.268 176.548 176.300 -0.033 0.000 1.553 8 D CA 2.403 56.414 54.000 0.018 0.000 2.254 8 D CB -0.493 40.309 40.800 0.004 0.000 1.308 8 D HN 0.948 nan 8.370 nan 0.000 0.404 9 R N 0.879 121.335 120.500 -0.074 0.000 2.623 9 R HA 0.418 4.758 4.340 -0.000 0.000 0.271 9 R C 0.217 176.479 176.300 -0.064 0.000 1.043 9 R CA -0.039 56.009 56.100 -0.087 0.000 1.083 9 R CB 0.686 30.917 30.300 -0.116 0.000 0.974 9 R HN 0.124 nan 8.270 nan 0.000 0.436 10 V N 3.776 123.643 119.914 -0.078 0.000 2.925 10 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 10 V C 0.112 176.150 176.094 -0.094 0.000 1.104 10 V CA -0.936 61.322 62.300 -0.069 0.000 0.954 10 V CB 2.406 34.194 31.823 -0.060 0.000 1.022 10 V HN 0.628 nan 8.190 nan 0.000 0.427 11 I N 4.535 125.059 120.570 -0.076 0.000 2.354 11 I HA 0.678 4.848 4.170 -0.000 0.000 0.292 11 I C -0.243 175.829 176.117 -0.075 0.000 0.989 11 I CA -0.713 60.537 61.300 -0.082 0.000 1.188 11 I CB 1.662 39.627 38.000 -0.058 0.000 1.342 11 I HN 0.521 nan 8.210 nan 0.000 0.457 12 V N 3.615 123.472 119.914 -0.095 0.000 3.141 12 V HA 0.680 4.799 4.120 -0.000 0.000 0.312 12 V C -0.862 175.204 176.094 -0.046 0.000 1.157 12 V CA -0.915 61.345 62.300 -0.067 0.000 1.041 12 V CB 2.155 33.928 31.823 -0.083 0.000 1.071 12 V HN 0.843 nan 8.190 nan 0.000 0.441 13 K N 1.554 121.950 120.400 -0.008 0.000 2.207 13 K HA 0.654 4.973 4.320 -0.000 0.000 0.255 13 K C -0.351 176.282 176.600 0.055 0.000 0.941 13 K CA -0.870 55.425 56.287 0.013 0.000 0.825 13 K CB 2.333 34.841 32.500 0.013 0.000 1.119 13 K HN 0.746 nan 8.250 nan 0.000 0.430 14 R N 1.719 122.266 120.500 0.078 0.000 2.694 14 R HA 0.098 4.438 4.340 -0.000 0.000 0.268 14 R C -0.046 176.303 176.300 0.082 0.000 1.061 14 R CA 0.066 56.242 56.100 0.127 0.000 1.133 14 R CB 0.707 31.088 30.300 0.135 0.000 1.020 14 R HN 0.602 nan 8.270 nan 0.000 0.475 15 K N 1.516 121.962 120.400 0.077 0.000 2.179 15 K HA 0.118 4.438 4.320 -0.000 0.000 0.238 15 K C -0.133 176.486 176.600 0.032 0.000 1.033 15 K CA -0.791 55.521 56.287 0.042 0.000 0.926 15 K CB 0.372 32.889 32.500 0.029 0.000 1.151 15 K HN 0.446 nan 8.250 nan 0.000 0.492 16 E N 1.160 121.371 120.200 0.018 0.000 2.442 16 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 16 E C -0.351 176.254 176.600 0.008 0.000 1.004 16 E CA 0.121 56.529 56.400 0.013 0.000 0.928 16 E CB 0.499 30.203 29.700 0.007 0.000 0.937 16 E HN 0.154 nan 8.360 nan 0.000 0.446 17 V N 3.296 123.216 119.914 0.010 0.000 2.555 17 V HA -0.055 4.065 4.120 -0.000 0.000 0.286 17 V C 0.778 176.871 176.094 -0.002 0.000 1.044 17 V CA 0.216 62.520 62.300 0.006 0.000 1.026 17 V CB 0.030 31.861 31.823 0.014 0.000 0.981 17 V HN 0.754 nan 8.190 nan 0.000 0.480 18 E N 1.896 122.091 120.200 -0.009 0.000 2.199 18 E HA -0.187 4.163 4.350 -0.000 0.000 0.208 18 E C 0.141 176.735 176.600 -0.010 0.000 1.310 18 E CA 0.425 56.818 56.400 -0.011 0.000 0.709 18 E CB -1.120 28.577 29.700 -0.007 0.000 1.127 18 E HN 0.875 nan 8.360 nan 0.000 0.354 19 T N 1.309 115.855 114.554 -0.013 0.000 2.708 19 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 19 T C 1.038 175.733 174.700 -0.008 0.000 0.985 19 T CA 0.284 62.378 62.100 -0.010 0.000 1.229 19 T CB 0.316 69.177 68.868 -0.012 0.000 0.934 19 T HN 0.163 nan 8.240 nan 0.000 0.522 20 K N 1.651 122.048 120.400 -0.005 0.000 2.551 20 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 20 K C 1.919 178.516 176.600 -0.005 0.000 1.027 20 K CA 0.164 56.448 56.287 -0.005 0.000 1.059 20 K CB 0.203 32.701 32.500 -0.003 0.000 0.831 20 K HN 0.637 nan 8.250 nan 0.000 0.508 21 S N -1.495 114.202 115.700 -0.005 0.000 2.539 21 S HA 0.225 4.694 4.470 -0.000 0.000 0.221 21 S C 1.729 176.325 174.600 -0.006 0.000 0.987 21 S CA -0.021 58.177 58.200 -0.005 0.000 0.929 21 S CB 0.573 63.770 63.200 -0.004 0.000 0.832 21 S HN 0.159 nan 8.310 nan 0.000 0.492 22 A N 1.451 124.267 122.820 -0.007 0.000 2.259 22 A HA 0.336 4.656 4.320 -0.000 0.000 0.212 22 A C 1.927 179.506 177.584 -0.008 0.000 1.178 22 A CA 1.014 53.046 52.037 -0.009 0.000 0.734 22 A CB -1.095 17.898 19.000 -0.012 0.000 0.774 22 A HN 0.623 nan 8.150 nan 0.000 0.481 23 G N -1.983 106.814 108.800 -0.006 0.000 2.492 23 G HA2 0.353 4.313 3.960 -0.000 0.000 0.214 23 G HA3 0.353 4.313 3.960 -0.000 0.000 0.214 23 G C 1.116 176.013 174.900 -0.005 0.000 1.147 23 G CA 0.839 45.936 45.100 -0.005 0.000 0.809 23 G HN 1.453 nan 8.290 nan 0.000 0.533 24 G N -0.306 108.491 108.800 -0.004 0.000 3.330 24 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 24 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 24 G C 1.072 175.970 174.900 -0.003 0.000 1.284 24 G CA 0.264 45.362 45.100 -0.003 0.000 0.921 24 G HN 0.325 nan 8.290 nan 0.000 0.466 25 I N 0.674 121.243 120.570 -0.003 0.000 4.228 25 I HA 0.258 4.428 4.170 -0.000 0.000 0.298 25 I C 0.932 177.048 176.117 -0.002 0.000 1.206 25 I CA 0.027 61.326 61.300 -0.002 0.000 1.322 25 I CB 0.881 38.880 38.000 -0.002 0.000 1.411 25 I HN 0.049 nan 8.210 nan 0.000 0.454 26 V N 3.488 123.400 119.914 -0.003 0.000 2.655 26 V HA -0.043 4.077 4.120 -0.000 0.000 0.300 26 V C 0.460 176.552 176.094 -0.003 0.000 1.044 26 V CA -0.026 62.272 62.300 -0.002 0.000 1.095 26 V CB 1.321 33.142 31.823 -0.003 0.000 0.952 26 V HN 0.211 nan 8.190 nan 0.000 0.485 27 L N 5.233 126.455 121.223 -0.002 0.000 2.505 27 L HA 0.129 4.469 4.340 -0.000 0.000 0.279 27 L C 0.966 177.834 176.870 -0.003 0.000 1.211 27 L CA 0.079 54.918 54.840 -0.002 0.000 1.059 27 L CB 0.388 42.446 42.059 -0.001 0.000 1.340 27 L HN 0.851 nan 8.230 nan 0.000 0.447 28 T N 3.781 118.333 114.554 -0.004 0.000 2.961 28 T HA 0.277 4.627 4.350 -0.000 0.000 0.270 28 T C 0.885 175.583 174.700 -0.004 0.000 0.926 28 T CA -0.019 62.078 62.100 -0.004 0.000 1.112 28 T CB -0.145 68.719 68.868 -0.006 0.000 0.926 28 T HN 0.745 nan 8.240 nan 0.000 0.612 29 G N 3.256 112.054 108.800 -0.003 0.000 2.516 29 G HA2 0.354 4.314 3.960 -0.000 0.000 0.276 29 G HA3 0.354 4.314 3.960 -0.000 0.000 0.276 29 G C -0.087 174.811 174.900 -0.003 0.000 1.390 29 G CA -0.751 44.348 45.100 -0.002 0.000 1.050 29 G HN 0.666 nan 8.290 nan 0.000 0.519 30 S N -0.844 114.855 115.700 -0.001 0.000 2.531 30 S HA 0.443 4.913 4.470 -0.000 0.000 0.279 30 S C 0.759 175.358 174.600 -0.001 0.000 1.305 30 S CA 0.333 58.532 58.200 -0.001 0.000 1.058 30 S CB 1.323 64.524 63.200 0.001 0.000 0.899 30 S HN 1.067 nan 8.310 nan 0.000 0.493 31 A N 2.015 124.834 122.820 -0.002 0.000 2.704 31 A HA 0.707 5.027 4.320 -0.000 0.000 0.260 31 A C 0.856 178.439 177.584 -0.001 0.000 1.144 31 A CA 0.375 52.410 52.037 -0.002 0.000 0.985 31 A CB -0.079 18.919 19.000 -0.003 0.000 1.256 31 A HN 1.554 nan 8.150 nan 0.000 0.598 32 A N -2.102 120.718 122.820 -0.000 0.000 3.862 32 A HA 0.351 4.671 4.320 -0.000 0.000 0.181 32 A C 1.007 178.593 177.584 0.004 0.000 1.428 32 A CA 0.616 52.655 52.037 0.002 0.000 1.950 32 A CB -1.962 17.040 19.000 0.002 0.000 0.463 32 A HN 2.047 nan 8.150 nan 0.000 0.589 33 A N 0.067 122.887 122.820 -0.000 0.000 2.251 33 A HA 0.749 5.069 4.320 -0.000 0.000 0.278 33 A C 0.863 178.449 177.584 0.002 0.000 1.206 33 A CA 1.103 53.139 52.037 -0.002 0.000 0.822 33 A CB 0.312 19.305 19.000 -0.012 0.000 1.187 33 A HN 0.422 nan 8.150 nan 0.000 0.504 34 K N -1.127 119.273 120.400 0.000 0.000 3.934 34 K HA 0.577 4.897 4.320 -0.000 0.000 0.239 34 K C -0.346 176.244 176.600 -0.017 0.000 1.230 34 K CA 0.581 56.872 56.287 0.007 0.000 1.588 34 K CB 0.460 32.982 32.500 0.036 0.000 2.333 34 K HN 0.607 nan 8.250 nan 0.000 0.482 35 S N -0.833 114.840 115.700 -0.045 0.000 2.586 35 S HA 0.141 4.611 4.470 -0.000 0.000 0.296 35 S C -0.170 174.255 174.600 -0.290 0.000 1.120 35 S CA -0.251 57.887 58.200 -0.103 0.000 0.927 35 S CB 0.762 63.938 63.200 -0.039 0.000 1.114 35 S HN 0.459 nan 8.310 nan 0.000 0.453 36 T N 1.454 115.774 114.554 -0.390 0.000 3.055 36 T HA 0.276 4.626 4.350 -0.000 0.000 0.265 36 T C 0.644 174.807 174.700 -0.896 0.000 1.111 36 T CA 0.442 62.114 62.100 -0.713 0.000 1.118 36 T CB -0.094 68.546 68.868 -0.379 0.000 0.909 36 T HN 0.466 nan 8.240 nan 0.000 0.501 37 R N 0.184 120.446 120.500 -0.397 0.000 2.599 37 R HA 0.695 5.035 4.340 -0.000 0.000 0.295 37 R C -0.306 176.081 176.300 0.145 0.000 0.963 37 R CA -0.574 55.473 56.100 -0.088 0.000 0.883 37 R CB 2.234 32.500 30.300 -0.057 0.000 1.171 37 R HN 0.353 nan 8.270 nan 0.000 0.450 38 G N 0.812 109.769 108.800 0.262 0.000 2.704 38 G HA2 0.270 4.230 3.960 -0.000 0.000 0.293 38 G HA3 0.270 4.230 3.960 -0.000 0.000 0.293 38 G C -1.631 173.342 174.900 0.121 0.000 1.421 38 G CA -0.523 44.705 45.100 0.214 0.000 0.870 38 G HN 0.491 nan 8.290 nan 0.000 0.492 39 E N 0.392 120.635 120.200 0.072 0.000 2.197 39 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 39 E C -0.284 176.331 176.600 0.024 0.000 0.995 39 E CA -0.570 55.855 56.400 0.042 0.000 0.808 39 E CB 1.580 31.298 29.700 0.030 0.000 1.093 39 E HN 0.207 nan 8.360 nan 0.000 0.394 40 V N 6.679 126.603 119.914 0.016 0.000 2.508 40 V HA 0.011 4.131 4.120 -0.000 0.000 0.281 40 V C 1.131 177.222 176.094 -0.005 0.000 1.041 40 V CA 0.270 62.569 62.300 -0.001 0.000 1.016 40 V CB 0.902 32.725 31.823 -0.000 0.000 0.984 40 V HN 0.813 nan 8.190 nan 0.000 0.478 41 L N 3.594 124.808 121.223 -0.014 0.000 2.388 41 L HA 0.563 4.903 4.340 -0.000 0.000 0.209 41 L C 0.839 177.701 176.870 -0.014 0.000 1.061 41 L CA 0.761 55.593 54.840 -0.013 0.000 0.834 41 L CB 0.191 42.240 42.059 -0.016 0.000 1.029 41 L HN 0.746 nan 8.230 nan 0.000 0.473 42 A N -0.317 122.490 122.820 -0.020 0.000 2.566 42 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 42 A C -1.395 176.176 177.584 -0.021 0.000 1.059 42 A CA -0.349 51.677 52.037 -0.018 0.000 0.691 42 A CB 1.705 20.693 19.000 -0.019 0.000 1.282 42 A HN -0.187 nan 8.150 nan 0.000 0.401 43 V N 1.159 121.065 119.914 -0.014 0.000 2.823 43 V HA 0.785 4.905 4.120 -0.000 0.000 0.312 43 V C 1.041 177.134 176.094 -0.002 0.000 1.072 43 V CA 0.143 62.437 62.300 -0.010 0.000 0.937 43 V CB 2.113 33.933 31.823 -0.006 0.000 1.013 43 V HN 1.407 nan 8.190 nan 0.000 0.430 44 G N 1.165 109.969 108.800 0.005 0.000 2.510 44 G HA2 0.186 4.146 3.960 -0.000 0.000 0.280 44 G HA3 0.186 4.146 3.960 -0.000 0.000 0.280 44 G C 0.470 175.386 174.900 0.028 0.000 1.386 44 G CA -0.345 44.769 45.100 0.023 0.000 1.047 44 G HN 0.677 nan 8.290 nan 0.000 0.527 45 N N -0.022 118.704 118.700 0.042 0.000 2.550 45 N HA 0.234 4.974 4.740 -0.000 0.000 0.186 45 N C 1.210 176.726 175.510 0.010 0.000 1.110 45 N CA 1.222 54.283 53.050 0.019 0.000 0.912 45 N CB 0.397 38.889 38.487 0.008 0.000 0.968 45 N HN 0.992 nan 8.380 nan 0.000 0.448 46 G N -0.008 108.809 108.800 0.028 0.000 2.541 46 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.208 46 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.208 46 G C -1.015 173.918 174.900 0.056 0.000 1.191 46 G CA -0.412 44.701 45.100 0.021 0.000 1.217 46 G HN 0.356 nan 8.290 nan 0.000 0.566 47 R N 0.106 120.617 120.500 0.017 0.000 2.518 47 R HA 0.533 4.873 4.340 -0.000 0.000 0.287 47 R C -1.085 175.161 176.300 -0.092 0.000 1.135 47 R CA -0.735 55.406 56.100 0.068 0.000 0.967 47 R CB 0.630 30.976 30.300 0.077 0.000 1.212 47 R HN 0.538 nan 8.270 nan 0.000 0.422 48 I N 6.928 127.280 120.570 -0.363 0.000 2.373 48 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 48 I C -0.647 175.381 176.117 -0.147 0.000 1.124 48 I CA -0.146 60.905 61.300 -0.415 0.000 1.273 48 I CB 0.117 37.658 38.000 -0.765 0.000 1.578 48 I HN 0.355 nan 8.210 nan 0.000 0.572 49 L N 2.572 123.764 121.223 -0.052 0.000 2.540 49 L HA 0.388 4.728 4.340 -0.000 0.000 0.256 49 L C -0.235 176.629 176.870 -0.011 0.000 1.001 49 L CA -0.841 53.994 54.840 -0.008 0.000 0.843 49 L CB 2.136 44.213 42.059 0.030 0.000 1.436 49 L HN 0.199 nan 8.230 nan 0.000 0.410 50 E N 1.677 121.873 120.200 -0.006 0.000 2.264 50 E HA -0.235 4.115 4.350 -0.000 0.000 0.223 50 E C 0.600 177.192 176.600 -0.012 0.000 1.220 50 E CA 0.926 57.323 56.400 -0.006 0.000 0.692 50 E CB -1.379 28.320 29.700 -0.001 0.000 1.203 50 E HN 0.792 nan 8.360 nan 0.000 0.384 51 N N -0.711 117.980 118.700 -0.016 0.000 1.960 51 N HA -0.321 4.419 4.740 -0.000 0.000 0.168 51 N C 0.779 176.277 175.510 -0.021 0.000 0.356 51 N CA 2.043 55.082 53.050 -0.019 0.000 2.187 51 N CB -0.698 37.782 38.487 -0.012 0.000 0.718 51 N HN 0.545 nan 8.380 nan 0.000 1.117 52 G N 0.953 109.743 108.800 -0.017 0.000 2.588 52 G HA2 0.302 4.262 3.960 -0.000 0.000 0.297 52 G HA3 0.302 4.262 3.960 -0.000 0.000 0.297 52 G C -0.512 174.376 174.900 -0.020 0.000 0.874 52 G CA 0.436 45.526 45.100 -0.016 0.000 1.607 52 G HN 0.607 nan 8.290 nan 0.000 0.486 53 E N -0.692 119.493 120.200 -0.025 0.000 9.214 53 E HA -0.229 4.121 4.350 -0.000 0.000 0.465 53 E C -0.428 176.145 176.600 -0.045 0.000 1.407 53 E CA 0.343 56.725 56.400 -0.030 0.000 2.446 53 E CB -0.522 29.164 29.700 -0.023 0.000 1.031 53 E HN 0.334 nan 8.360 nan 0.000 0.329 54 V N 2.338 122.220 119.914 -0.053 0.000 2.405 54 V HA 0.080 4.200 4.120 -0.000 0.000 0.264 54 V C 0.610 176.679 176.094 -0.042 0.000 1.048 54 V CA 0.011 62.269 62.300 -0.069 0.000 0.966 54 V CB 0.476 32.248 31.823 -0.084 0.000 1.015 54 V HN 0.366 nan 8.190 nan 0.000 0.477 55 K N 6.944 127.324 120.400 -0.033 0.000 2.339 55 K HA 0.397 4.717 4.320 -0.000 0.000 0.286 55 K C -2.693 173.902 176.600 -0.007 0.000 1.050 55 K CA -1.597 54.681 56.287 -0.015 0.000 0.956 55 K CB 0.999 33.494 32.500 -0.009 0.000 0.990 55 K HN 0.321 nan 8.250 nan 0.000 0.475 56 P HA 0.143 nan 4.420 nan 0.000 0.275 56 P C 0.193 177.496 177.300 0.005 0.000 1.228 56 P CA -0.434 62.666 63.100 0.000 0.000 0.786 56 P CB 0.777 32.477 31.700 -0.001 0.000 0.927 57 L N 2.011 123.239 121.223 0.009 0.000 2.473 57 L HA 0.026 4.366 4.340 -0.000 0.000 0.265 57 L C 1.197 178.072 176.870 0.008 0.000 1.243 57 L CA 0.440 55.286 54.840 0.010 0.000 0.822 57 L CB -0.205 41.860 42.059 0.010 0.000 1.101 57 L HN 0.342 nan 8.230 nan 0.000 0.507 58 D N -0.947 119.459 120.400 0.009 0.000 2.388 58 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 58 D C 0.322 176.628 176.300 0.010 0.000 1.035 58 D CA 0.085 54.091 54.000 0.009 0.000 0.875 58 D CB 0.449 41.255 40.800 0.010 0.000 0.984 58 D HN 0.319 nan 8.370 nan 0.000 0.508 59 V N -0.154 119.767 119.914 0.011 0.000 3.133 59 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 59 V C -0.002 176.096 176.094 0.007 0.000 1.084 59 V CA -0.529 61.777 62.300 0.011 0.000 1.089 59 V CB 1.243 33.072 31.823 0.011 0.000 1.073 59 V HN 0.076 nan 8.190 nan 0.000 0.477 60 K N 0.993 121.397 120.400 0.007 0.000 2.533 60 K HA 0.564 4.884 4.320 -0.000 0.000 0.284 60 K C -1.363 175.238 176.600 0.003 0.000 1.025 60 K CA -0.828 55.462 56.287 0.004 0.000 0.900 60 K CB 1.595 34.098 32.500 0.004 0.000 1.519 60 K HN 0.506 nan 8.250 nan 0.000 0.432 61 V N 0.993 120.907 119.914 0.001 0.000 2.655 61 V HA 0.280 4.400 4.120 -0.000 0.000 0.300 61 V C 1.462 177.558 176.094 0.003 0.000 1.044 61 V CA 1.674 63.974 62.300 -0.000 0.000 1.095 61 V CB 0.047 31.869 31.823 -0.002 0.000 0.952 61 V HN 1.123 nan 8.190 nan 0.000 0.485 62 G N 3.282 112.085 108.800 0.005 0.000 2.195 62 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.246 62 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.246 62 G C 0.026 174.933 174.900 0.011 0.000 0.984 62 G CA 0.077 45.182 45.100 0.007 0.000 0.633 62 G HN 0.654 nan 8.290 nan 0.000 0.525 63 D N 0.082 120.490 120.400 0.013 0.000 2.360 63 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 63 D C 0.892 177.208 176.300 0.027 0.000 1.184 63 D CA 0.151 54.162 54.000 0.019 0.000 0.930 63 D CB 0.810 41.622 40.800 0.020 0.000 1.161 63 D HN 0.291 nan 8.370 nan 0.000 0.447 64 I N 1.330 121.919 120.570 0.031 0.000 2.355 64 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 64 I C -0.004 176.147 176.117 0.056 0.000 0.999 64 I CA -0.844 60.482 61.300 0.044 0.000 1.163 64 I CB 1.416 39.436 38.000 0.034 0.000 1.316 64 I HN 0.020 nan 8.210 nan 0.000 0.454 65 V N 4.761 124.729 119.914 0.091 0.000 2.715 65 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 65 V C -0.359 175.836 176.094 0.167 0.000 1.054 65 V CA -0.774 61.596 62.300 0.117 0.000 0.928 65 V CB 2.152 34.048 31.823 0.122 0.000 1.007 65 V HN 0.504 nan 8.190 nan 0.000 0.437 66 I N 4.601 125.240 120.570 0.114 0.000 2.359 66 I HA 0.676 4.846 4.170 -0.000 0.000 0.294 66 I C -0.441 175.743 176.117 0.112 0.000 0.987 66 I CA -0.254 61.061 61.300 0.025 0.000 1.225 66 I CB 1.302 39.290 38.000 -0.021 0.000 1.366 66 I HN 0.846 nan 8.210 nan 0.000 0.466 67 F N 3.039 122.988 119.950 -0.002 0.000 2.643 67 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 67 F C -0.585 175.215 175.800 -0.001 0.000 1.096 67 F CA -1.436 56.562 58.000 -0.003 0.000 0.953 67 F CB 1.048 40.044 39.000 -0.007 0.000 1.345 67 F HN 0.330 nan 8.300 nan 0.000 0.468 68 N N 1.236 120.075 118.700 0.231 0.000 2.420 68 N HA 0.048 4.788 4.740 -0.000 0.000 0.262 68 N C -0.799 174.838 175.510 0.212 0.000 1.144 68 N CA -0.151 52.977 53.050 0.131 0.000 0.952 68 N CB 0.269 38.819 38.487 0.105 0.000 1.081 68 N HN 0.682 nan 8.380 nan 0.000 0.480 69 D N 3.195 123.651 120.400 0.094 0.000 2.489 69 D HA 0.259 4.899 4.640 -0.000 0.000 0.237 69 D C -0.252 176.122 176.300 0.123 0.000 1.212 69 D CA 0.482 54.557 54.000 0.125 0.000 1.058 69 D CB -0.400 40.410 40.800 0.015 0.000 1.098 69 D HN 0.687 nan 8.370 nan 0.000 0.509 70 G N 1.222 110.114 108.800 0.153 0.000 2.506 70 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.292 70 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.292 70 G C -0.352 174.636 174.900 0.148 0.000 1.425 70 G CA -0.770 44.413 45.100 0.139 0.000 0.788 70 G HN 0.173 nan 8.290 nan 0.000 0.490 71 Y N 1.224 121.543 120.300 0.031 0.000 2.716 71 Y HA 0.046 4.596 4.550 -0.000 0.000 0.302 71 Y C 2.223 178.126 175.900 0.005 0.000 1.160 71 Y CA 1.973 60.082 58.100 0.015 0.000 1.362 71 Y CB -0.092 38.373 38.460 0.010 0.000 0.988 71 Y HN 0.568 nan 8.280 nan 0.000 0.546 72 G N -0.189 108.567 108.800 -0.072 0.000 2.418 72 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 72 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 72 G C 0.488 175.271 174.900 -0.195 0.000 1.158 72 G CA 0.733 45.749 45.100 -0.140 0.000 0.771 72 G HN 0.136 nan 8.290 nan 0.000 0.545 73 V N 1.941 121.775 119.914 -0.134 0.000 2.572 73 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 73 V C -0.249 175.734 176.094 -0.185 0.000 1.039 73 V CA -0.210 61.992 62.300 -0.163 0.000 1.055 73 V CB 1.184 32.950 31.823 -0.094 0.000 0.969 73 V HN 0.140 nan 8.190 nan 0.000 0.482 74 K N 2.968 123.252 120.400 -0.193 0.000 2.244 74 K HA 0.472 4.792 4.320 -0.000 0.000 0.260 74 K C -0.175 176.372 176.600 -0.087 0.000 0.951 74 K CA -0.331 55.864 56.287 -0.154 0.000 0.826 74 K CB 1.864 34.260 32.500 -0.174 0.000 1.108 74 K HN 0.584 nan 8.250 nan 0.000 0.433 75 S N 2.111 117.792 115.700 -0.032 0.000 2.565 75 S HA 0.312 4.782 4.470 -0.000 0.000 0.274 75 S C -0.511 174.078 174.600 -0.017 0.000 1.309 75 S CA -0.157 58.034 58.200 -0.015 0.000 1.043 75 S CB 0.431 63.642 63.200 0.018 0.000 0.939 75 S HN 0.444 nan 8.310 nan 0.000 0.504 76 E N 1.546 121.733 120.200 -0.021 0.000 2.437 76 E HA 0.377 4.726 4.350 -0.000 0.000 0.280 76 E C -1.690 174.902 176.600 -0.014 0.000 1.044 76 E CA -0.678 55.710 56.400 -0.020 0.000 0.826 76 E CB 1.761 31.441 29.700 -0.034 0.000 1.358 76 E HN 0.385 nan 8.360 nan 0.000 0.459 77 K N 1.712 122.105 120.400 -0.012 0.000 2.646 77 K HA 0.425 4.745 4.320 -0.000 0.000 0.210 77 K C -1.518 175.078 176.600 -0.008 0.000 1.020 77 K CA -0.262 56.021 56.287 -0.006 0.000 1.040 77 K CB -0.099 32.400 32.500 -0.002 0.000 1.253 77 K HN 0.260 nan 8.250 nan 0.000 0.532 78 I N 2.701 123.266 120.570 -0.009 0.000 2.377 78 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 78 I C -0.057 176.057 176.117 -0.005 0.000 0.987 78 I CA -0.169 61.126 61.300 -0.009 0.000 1.185 78 I CB 1.765 39.758 38.000 -0.013 0.000 1.341 78 I HN 0.617 nan 8.210 nan 0.000 0.455 79 D N 4.421 124.819 120.400 -0.004 0.000 2.931 79 D HA -0.281 4.359 4.640 -0.000 0.000 0.228 79 D C 0.780 177.080 176.300 -0.000 0.000 1.180 79 D CA 1.189 55.187 54.000 -0.002 0.000 0.784 79 D CB -0.872 39.927 40.800 -0.002 0.000 1.093 79 D HN 0.733 nan 8.370 nan 0.000 0.421 80 N N -1.460 117.239 118.700 -0.000 0.000 2.965 80 N HA -0.212 4.528 4.740 -0.000 0.000 0.232 80 N C -0.527 174.985 175.510 0.003 0.000 0.913 80 N CA 1.385 54.435 53.050 0.001 0.000 0.981 80 N CB -0.557 37.931 38.487 0.002 0.000 1.077 80 N HN 0.462 nan 8.380 nan 0.000 0.589 81 E N 1.268 121.470 120.200 0.002 0.000 2.366 81 E HA 0.155 4.505 4.350 -0.000 0.000 0.266 81 E C 0.029 176.630 176.600 0.003 0.000 1.051 81 E CA -0.107 56.295 56.400 0.004 0.000 0.884 81 E CB 0.405 30.107 29.700 0.003 0.000 1.006 81 E HN 0.029 nan 8.360 nan 0.000 0.417 82 E N 2.035 122.239 120.200 0.007 0.000 1.985 82 E HA 0.062 4.412 4.350 -0.000 0.000 0.268 82 E C -0.244 176.358 176.600 0.004 0.000 1.219 82 E CA -0.072 56.333 56.400 0.008 0.000 0.942 82 E CB -0.325 29.385 29.700 0.018 0.000 1.045 82 E HN 0.308 nan 8.360 nan 0.000 0.413 83 V N 0.615 120.523 119.914 -0.009 0.000 2.966 83 V HA 0.630 4.750 4.120 -0.000 0.000 0.317 83 V C -0.152 175.915 176.094 -0.046 0.000 1.070 83 V CA -1.064 61.221 62.300 -0.025 0.000 1.008 83 V CB 1.264 33.070 31.823 -0.029 0.000 1.070 83 V HN 0.321 nan 8.190 nan 0.000 0.457 84 L N 3.190 124.363 121.223 -0.083 0.000 2.385 84 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 84 L C -0.484 176.284 176.870 -0.170 0.000 0.990 84 L CA -0.161 54.595 54.840 -0.140 0.000 0.821 84 L CB 1.827 43.758 42.059 -0.212 0.000 1.279 84 L HN 0.564 nan 8.230 nan 0.000 0.412 85 I N 5.060 125.531 120.570 -0.164 0.000 2.354 85 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 85 I C -0.266 175.733 176.117 -0.197 0.000 1.007 85 I CA -0.402 60.802 61.300 -0.160 0.000 1.167 85 I CB 1.111 39.038 38.000 -0.122 0.000 1.320 85 I HN 0.584 nan 8.210 nan 0.000 0.458 86 M N 3.047 122.516 119.600 -0.217 0.000 2.658 86 M HA 0.615 5.095 4.480 -0.000 0.000 0.295 86 M C -0.638 175.572 176.300 -0.149 0.000 1.248 86 M CA -0.600 54.574 55.300 -0.211 0.000 0.843 86 M CB 1.645 34.064 32.600 -0.302 0.000 1.749 86 M HN 0.267 nan 8.290 nan 0.000 0.464 87 S N 0.927 116.557 115.700 -0.116 0.000 2.585 87 S HA 0.083 4.553 4.470 -0.000 0.000 0.273 87 S C 0.980 175.550 174.600 -0.051 0.000 1.339 87 S CA -0.339 57.815 58.200 -0.076 0.000 1.028 87 S CB 1.148 64.312 63.200 -0.060 0.000 0.906 87 S HN 0.848 nan 8.310 nan 0.000 0.528 88 E N 1.767 121.949 120.200 -0.030 0.000 2.160 88 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 88 E C 1.163 177.766 176.600 0.005 0.000 0.991 88 E CA 1.076 57.472 56.400 -0.006 0.000 0.810 88 E CB -0.123 29.578 29.700 0.002 0.000 0.742 88 E HN 0.618 nan 8.360 nan 0.000 0.466 89 S N 0.892 116.592 115.700 -0.000 0.000 2.584 89 S HA -0.087 4.383 4.470 -0.000 0.000 0.240 89 S C 0.535 175.141 174.600 0.011 0.000 0.975 89 S CA 0.838 59.041 58.200 0.006 0.000 0.949 89 S CB -0.003 63.197 63.200 0.001 0.000 0.761 89 S HN 0.340 nan 8.310 nan 0.000 0.536 90 D N 0.247 120.653 120.400 0.011 0.000 2.441 90 D HA 0.255 4.895 4.640 -0.000 0.000 0.210 90 D C 0.348 176.702 176.300 0.090 0.000 1.102 90 D CA 0.026 54.049 54.000 0.038 0.000 0.840 90 D CB 0.494 41.300 40.800 0.010 0.000 0.990 90 D HN 0.358 nan 8.370 nan 0.000 0.505 91 I N 1.316 121.931 120.570 0.075 0.000 2.519 91 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 91 I C 1.382 177.547 176.117 0.080 0.000 1.047 91 I CA -0.243 61.123 61.300 0.110 0.000 1.381 91 I CB 1.737 39.783 38.000 0.078 0.000 1.417 91 I HN -0.260 nan 8.210 nan 0.000 0.540 92 L N 4.894 126.166 121.223 0.082 0.000 2.445 92 L HA 0.506 4.846 4.340 -0.000 0.000 0.207 92 L C 0.605 177.495 176.870 0.034 0.000 1.053 92 L CA 0.206 55.074 54.840 0.047 0.000 0.841 92 L CB 0.112 42.190 42.059 0.032 0.000 1.074 92 L HN 0.768 nan 8.230 nan 0.000 0.479 93 A N -0.441 122.401 122.820 0.038 0.000 2.483 93 A HA 0.673 4.993 4.320 -0.000 0.000 0.294 93 A C -1.804 175.798 177.584 0.030 0.000 1.077 93 A CA -0.491 51.561 52.037 0.026 0.000 0.633 93 A CB 0.882 19.889 19.000 0.012 0.000 1.318 93 A HN -0.034 nan 8.150 nan 0.000 0.455 94 I N -0.615 119.968 120.570 0.021 0.000 2.689 94 I HA 0.881 5.051 4.170 -0.000 0.000 0.299 94 I C 0.125 176.247 176.117 0.010 0.000 1.059 94 I CA -0.588 60.723 61.300 0.019 0.000 1.055 94 I CB 1.726 39.738 38.000 0.020 0.000 1.243 94 I HN 1.353 nan 8.210 nan 0.000 0.425 95 V N 0.000 119.918 119.914 0.007 0.000 2.409 95 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556