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 2bpx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.125 63.100 0.041 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 1.159 120.976 119.800 0.029 0.000 2.398 2 Q HA 0.544 4.895 4.340 0.017 0.000 0.251 2 Q C -0.708 175.313 176.000 0.034 0.000 0.999 2 Q CA -0.471 55.349 55.803 0.028 0.000 0.874 2 Q CB 0.332 29.091 28.738 0.034 0.000 1.215 2 Q HN 0.332 nan 8.270 nan 0.000 0.470 3 I N 3.530 124.114 120.570 0.024 0.000 2.353 3 I HA 0.306 4.486 4.170 0.017 0.000 0.293 3 I C 0.413 176.545 176.117 0.025 0.000 0.992 3 I CA -0.703 60.613 61.300 0.027 0.000 1.268 3 I CB 1.541 39.547 38.000 0.011 0.000 1.387 3 I HN 0.577 nan 8.210 nan 0.000 0.478 4 T N 3.453 118.036 114.554 0.048 0.000 2.929 4 T HA 0.512 4.873 4.350 0.017 0.000 0.284 4 T C 0.481 175.155 174.700 -0.044 0.000 1.014 4 T CA -0.856 61.261 62.100 0.028 0.000 1.051 4 T CB 1.672 70.653 68.868 0.188 0.000 1.028 4 T HN 0.449 nan 8.240 nan 0.000 0.485 5 L N 0.523 121.615 121.223 -0.218 0.000 2.653 5 L HA 0.256 4.607 4.340 0.017 0.000 0.232 5 L C 1.119 177.820 176.870 -0.282 0.000 1.169 5 L CA -0.372 54.324 54.840 -0.240 0.000 0.951 5 L CB -0.569 41.327 42.059 -0.272 0.000 1.181 5 L HN 0.765 nan 8.230 nan 0.000 0.460 6 W N 0.490 121.785 121.300 -0.009 0.000 2.425 6 W HA -0.048 4.622 4.660 0.017 0.000 0.277 6 W C 1.322 177.835 176.519 -0.009 0.000 1.231 6 W CA 0.298 57.638 57.345 -0.010 0.000 1.248 6 W CB 0.085 29.541 29.460 -0.007 0.000 1.117 6 W HN 0.231 nan 8.180 nan 0.000 0.568 7 Q N -0.674 119.220 119.800 0.157 0.000 2.495 7 Q HA 0.396 4.746 4.340 0.017 0.000 0.283 7 Q C -0.211 175.811 176.000 0.036 0.000 1.097 7 Q CA -1.176 54.682 55.803 0.092 0.000 0.836 7 Q CB 1.383 30.176 28.738 0.090 0.000 1.426 7 Q HN -0.191 nan 8.270 nan 0.000 0.459 8 R N 2.274 122.787 120.500 0.023 0.000 2.449 8 R HA 0.124 4.474 4.340 0.017 0.000 0.296 8 R C -2.021 174.282 176.300 0.004 0.000 1.047 8 R CA -1.238 54.864 56.100 0.003 0.000 1.018 8 R CB -0.091 30.210 30.300 0.001 0.000 0.962 8 R HN 0.313 nan 8.270 nan 0.000 0.428 9 P HA 0.030 nan 4.420 nan 0.000 0.252 9 P C -0.711 176.586 177.300 -0.004 0.000 1.694 9 P CA 0.347 63.444 63.100 -0.006 0.000 1.163 9 P CB 0.112 31.801 31.700 -0.018 0.000 1.934 10 L N 3.245 124.469 121.223 0.003 0.000 2.325 10 L HA 0.550 4.900 4.340 0.017 0.000 0.279 10 L C 0.866 177.739 176.870 0.005 0.000 1.054 10 L CA -0.954 53.888 54.840 0.002 0.000 0.804 10 L CB 1.825 43.886 42.059 0.003 0.000 1.200 10 L HN 0.114 nan 8.230 nan 0.000 0.436 11 V N -0.994 118.922 119.914 0.004 0.000 3.158 11 V HA 0.658 4.788 4.120 0.017 0.000 0.311 11 V C -0.260 175.839 176.094 0.008 0.000 1.181 11 V CA -0.631 61.675 62.300 0.009 0.000 1.054 11 V CB 1.979 33.807 31.823 0.009 0.000 1.085 11 V HN 0.651 nan 8.190 nan 0.000 0.446 12 T N 3.603 118.165 114.554 0.014 0.000 2.795 12 T HA 0.718 5.078 4.350 0.017 0.000 0.282 12 T C -0.091 174.617 174.700 0.013 0.000 0.980 12 T CA -0.086 62.020 62.100 0.011 0.000 1.012 12 T CB 0.733 69.608 68.868 0.011 0.000 0.936 12 T HN 0.922 nan 8.240 nan 0.000 0.457 13 I N -0.157 120.417 120.570 0.006 0.000 2.693 13 I HA 0.744 4.924 4.170 0.017 0.000 0.303 13 I C -0.544 175.574 176.117 0.002 0.000 1.025 13 I CA -1.226 60.078 61.300 0.007 0.000 1.086 13 I CB 2.065 40.065 38.000 0.000 0.000 1.268 13 I HN 0.372 nan 8.210 nan 0.000 0.440 14 K N 5.717 126.119 120.400 0.003 0.000 2.425 14 K HA 0.612 4.942 4.320 0.017 0.000 0.259 14 K C -1.717 174.878 176.600 -0.007 0.000 0.978 14 K CA -0.588 55.697 56.287 -0.003 0.000 0.883 14 K CB 1.666 34.166 32.500 0.001 0.000 1.110 14 K HN 0.820 nan 8.250 nan 0.000 0.436 15 I N 3.479 124.040 120.570 -0.015 0.000 2.468 15 I HA 0.365 4.546 4.170 0.017 0.000 0.284 15 I C 0.082 176.182 176.117 -0.029 0.000 1.038 15 I CA 0.111 61.397 61.300 -0.024 0.000 1.083 15 I CB 1.350 39.330 38.000 -0.033 0.000 1.223 15 I HN 0.897 nan 8.210 nan 0.000 0.443 16 G N 4.687 113.472 108.800 -0.025 0.000 2.256 16 G HA2 -0.125 3.845 3.960 0.017 0.000 0.272 16 G HA3 -0.125 3.845 3.960 0.017 0.000 0.272 16 G C 0.917 175.806 174.900 -0.018 0.000 1.076 16 G CA 0.128 45.213 45.100 -0.025 0.000 0.882 16 G HN 1.887 nan 8.290 nan 0.000 0.497 17 G N -1.816 106.977 108.800 -0.013 0.000 2.166 17 G HA2 -0.220 3.750 3.960 0.017 0.000 0.260 17 G HA3 -0.220 3.750 3.960 0.017 0.000 0.260 17 G C 0.206 175.100 174.900 -0.011 0.000 0.986 17 G CA 1.427 46.521 45.100 -0.010 0.000 0.683 17 G HN 1.313 nan 8.290 nan 0.000 0.527 18 Q N -1.034 118.758 119.800 -0.014 0.000 2.394 18 Q HA 0.735 5.086 4.340 0.017 0.000 0.273 18 Q C -0.049 175.943 176.000 -0.012 0.000 1.089 18 Q CA -0.917 54.877 55.803 -0.014 0.000 0.812 18 Q CB 2.109 30.836 28.738 -0.019 0.000 1.353 18 Q HN 0.267 nan 8.270 nan 0.000 0.438 19 L N 2.306 123.523 121.223 -0.010 0.000 2.343 19 L HA 0.624 4.974 4.340 0.017 0.000 0.275 19 L C -0.393 176.471 176.870 -0.010 0.000 1.056 19 L CA -0.468 54.367 54.840 -0.007 0.000 0.804 19 L CB 0.908 42.965 42.059 -0.004 0.000 1.203 19 L HN 0.636 nan 8.230 nan 0.000 0.440 20 K N 1.161 121.556 120.400 -0.009 0.000 2.587 20 K HA 0.449 4.779 4.320 0.017 0.000 0.276 20 K C -1.528 175.067 176.600 -0.008 0.000 0.956 20 K CA -0.982 55.299 56.287 -0.011 0.000 0.857 20 K CB 1.775 34.265 32.500 -0.017 0.000 1.431 20 K HN 0.355 nan 8.250 nan 0.000 0.420 21 E N 0.440 120.636 120.200 -0.008 0.000 2.301 21 E HA 0.512 4.872 4.350 0.017 0.000 0.275 21 E C -0.883 175.712 176.600 -0.008 0.000 1.030 21 E CA -0.759 55.638 56.400 -0.006 0.000 0.852 21 E CB 1.717 31.415 29.700 -0.004 0.000 1.060 21 E HN 0.598 nan 8.360 nan 0.000 0.401 22 A N 2.755 125.571 122.820 -0.007 0.000 2.475 22 A HA 0.484 4.814 4.320 0.017 0.000 0.301 22 A C -1.496 176.082 177.584 -0.010 0.000 1.059 22 A CA -0.718 51.313 52.037 -0.010 0.000 0.710 22 A CB 1.137 20.131 19.000 -0.010 0.000 1.288 22 A HN 0.469 nan 8.150 nan 0.000 0.408 23 L N 2.116 123.331 121.223 -0.013 0.000 2.292 23 L HA 0.556 4.906 4.340 0.017 0.000 0.284 23 L C -0.750 176.110 176.870 -0.017 0.000 1.065 23 L CA -0.236 54.596 54.840 -0.014 0.000 0.806 23 L CB 0.783 42.832 42.059 -0.017 0.000 1.175 23 L HN 0.597 nan 8.230 nan 0.000 0.431 24 L N 5.083 126.295 121.223 -0.018 0.000 2.342 24 L HA 0.298 4.648 4.340 0.017 0.000 0.285 24 L C -0.472 176.384 176.870 -0.024 0.000 1.095 24 L CA -0.123 54.704 54.840 -0.022 0.000 0.843 24 L CB 0.404 42.449 42.059 -0.024 0.000 1.201 24 L HN 0.578 nan 8.230 nan 0.000 0.445 25 D N 1.865 122.251 120.400 -0.023 0.000 2.414 25 D HA 0.137 4.787 4.640 0.017 0.000 0.232 25 D C 1.107 177.393 176.300 -0.023 0.000 1.070 25 D CA -0.316 53.669 54.000 -0.025 0.000 0.839 25 D CB 1.707 42.492 40.800 -0.026 0.000 1.079 25 D HN 0.565 nan 8.370 nan 0.000 0.521 26 T N -0.239 114.301 114.554 -0.023 0.000 3.088 26 T HA 0.088 4.448 4.350 0.017 0.000 0.259 26 T C 1.606 176.296 174.700 -0.018 0.000 1.122 26 T CA 0.382 62.471 62.100 -0.018 0.000 1.095 26 T CB 0.214 69.075 68.868 -0.013 0.000 0.930 26 T HN 0.301 nan 8.240 nan 0.000 0.508 27 G N 0.632 109.418 108.800 -0.024 0.000 3.042 27 G HA2 0.514 4.484 3.960 0.017 0.000 0.212 27 G HA3 0.514 4.484 3.960 0.017 0.000 0.212 27 G C 0.405 175.288 174.900 -0.028 0.000 1.166 27 G CA -0.000 45.084 45.100 -0.026 0.000 0.767 27 G HN 0.775 nan 8.290 nan 0.000 0.546 28 A N 0.513 123.318 122.820 -0.025 0.000 2.258 28 A HA 0.529 4.859 4.320 0.017 0.000 0.316 28 A C 0.682 178.257 177.584 -0.016 0.000 1.279 28 A CA -0.510 51.512 52.037 -0.025 0.000 0.876 28 A CB 0.852 19.837 19.000 -0.025 0.000 1.170 28 A HN 0.049 nan 8.150 nan 0.000 0.520 29 D N 1.110 121.501 120.400 -0.014 0.000 2.117 29 D HA -0.070 4.581 4.640 0.017 0.000 0.197 29 D C 0.077 176.378 176.300 0.001 0.000 0.987 29 D CA 1.548 55.545 54.000 -0.004 0.000 0.829 29 D CB 0.229 41.029 40.800 0.000 0.000 0.961 29 D HN 0.664 nan 8.370 nan 0.000 0.460 30 D N -0.251 120.150 120.400 0.001 0.000 2.374 30 D HA 0.228 4.878 4.640 0.017 0.000 0.239 30 D C -0.378 175.924 176.300 0.003 0.000 0.991 30 D CA -0.340 53.665 54.000 0.008 0.000 0.960 30 D CB 1.614 42.425 40.800 0.018 0.000 1.284 30 D HN -0.256 nan 8.370 nan 0.000 0.512 31 T N 0.766 115.326 114.554 0.009 0.000 2.728 31 T HA 0.333 4.693 4.350 0.017 0.000 0.296 31 T C -0.050 174.653 174.700 0.006 0.000 0.940 31 T CA -0.439 61.663 62.100 0.004 0.000 1.013 31 T CB 0.587 69.459 68.868 0.006 0.000 0.912 31 T HN 0.050 nan 8.240 nan 0.000 0.484 32 V N 6.189 126.101 119.914 -0.004 0.000 2.350 32 V HA 0.414 4.544 4.120 0.017 0.000 0.285 32 V C 0.091 176.175 176.094 -0.016 0.000 1.014 32 V CA -0.814 61.483 62.300 -0.006 0.000 0.831 32 V CB 0.991 32.808 31.823 -0.010 0.000 1.000 32 V HN 0.749 nan 8.190 nan 0.000 0.433 33 L N 3.914 125.124 121.223 -0.023 0.000 2.416 33 L HA 0.561 4.911 4.340 0.017 0.000 0.262 33 L C 0.849 177.695 176.870 -0.040 0.000 1.093 33 L CA -0.675 54.144 54.840 -0.035 0.000 0.801 33 L CB 1.333 43.361 42.059 -0.050 0.000 1.191 33 L HN 0.742 nan 8.230 nan 0.000 0.459 34 E N 0.187 120.362 120.200 -0.042 0.000 2.371 34 E HA 0.061 4.421 4.350 0.017 0.000 0.257 34 E C -0.540 176.027 176.600 -0.055 0.000 1.134 34 E CA -0.803 55.572 56.400 -0.042 0.000 0.919 34 E CB 0.612 30.291 29.700 -0.034 0.000 1.025 34 E HN 0.350 nan 8.360 nan 0.000 0.438 35 E N 1.934 122.102 120.200 -0.054 0.000 2.918 35 E HA -0.082 4.278 4.350 0.017 0.000 0.232 35 E C -0.638 175.921 176.600 -0.069 0.000 1.073 35 E CA 0.792 57.154 56.400 -0.065 0.000 0.949 35 E CB -0.454 29.214 29.700 -0.054 0.000 0.937 35 E HN 0.533 nan 8.360 nan 0.000 0.536 36 M N 1.245 120.789 119.600 -0.093 0.000 2.622 36 M HA 0.540 5.030 4.480 0.017 0.000 0.276 36 M C -0.915 175.308 176.300 -0.128 0.000 1.265 36 M CA -0.902 54.341 55.300 -0.096 0.000 0.850 36 M CB 1.876 34.420 32.600 -0.093 0.000 1.720 36 M HN 0.001 nan 8.290 nan 0.000 0.465 37 S N 2.017 117.654 115.700 -0.104 0.000 2.523 37 S HA 0.702 5.182 4.470 0.017 0.000 0.275 37 S C -0.586 173.917 174.600 -0.161 0.000 1.281 37 S CA -0.654 57.486 58.200 -0.101 0.000 1.050 37 S CB 0.339 63.511 63.200 -0.046 0.000 0.937 37 S HN 0.524 nan 8.310 nan 0.000 0.492 38 L N 3.913 124.992 121.223 -0.240 0.000 2.371 38 L HA 0.581 4.931 4.340 0.017 0.000 0.262 38 L C -2.089 174.720 176.870 -0.101 0.000 1.006 38 L CA -2.150 52.494 54.840 -0.326 0.000 0.818 38 L CB 2.362 43.914 42.059 -0.846 0.000 1.354 38 L HN 0.449 nan 8.230 nan 0.000 0.415 39 P HA 0.430 nan 4.420 nan 0.000 0.276 39 P C -0.155 177.283 177.300 0.229 0.000 1.252 39 P CA 0.165 63.325 63.100 0.099 0.000 0.802 39 P CB 1.342 33.075 31.700 0.055 0.000 1.035 40 G N 0.761 109.692 108.800 0.217 0.000 2.756 40 G HA2 -0.141 3.829 3.960 0.017 0.000 0.678 40 G HA3 -0.141 3.829 3.960 0.017 0.000 0.678 40 G C -0.687 174.368 174.900 0.259 0.000 1.349 40 G CA -0.806 44.427 45.100 0.223 0.000 0.847 40 G HN 0.733 nan 8.290 nan 0.000 0.548 41 R N -0.393 120.179 120.500 0.121 0.000 2.577 41 R HA 0.605 4.955 4.340 0.017 0.000 0.269 41 R C 0.507 176.751 176.300 -0.094 0.000 1.084 41 R CA 0.144 56.245 56.100 0.001 0.000 1.163 41 R CB 0.776 31.028 30.300 -0.080 0.000 1.100 41 R HN 0.732 nan 8.270 nan 0.000 0.547 42 W N 0.196 121.264 121.300 -0.386 0.000 2.929 42 W HA 0.610 5.274 4.660 0.006 0.000 0.345 42 W C -1.355 174.990 176.519 -0.290 0.000 1.151 42 W CA -1.089 55.905 57.345 -0.584 0.000 1.111 42 W CB 0.653 29.475 29.460 -1.062 0.000 1.449 42 W HN 0.302 nan 8.180 nan 0.000 0.572 43 K N 1.776 122.195 120.400 0.031 0.000 2.385 43 K HA 0.475 4.805 4.320 0.017 0.000 0.248 43 K C -2.553 174.172 176.600 0.207 0.000 0.955 43 K CA -1.755 54.511 56.287 -0.034 0.000 0.816 43 K CB 2.613 35.097 32.500 -0.027 0.000 1.250 43 K HN 0.065 nan 8.250 nan 0.000 0.434 44 P HA 0.180 nan 4.420 nan 0.000 0.280 44 P C -1.292 176.093 177.300 0.142 0.000 1.244 44 P CA -0.355 62.883 63.100 0.231 0.000 0.784 44 P CB 1.242 33.026 31.700 0.140 0.000 0.913 45 K N 2.909 123.396 120.400 0.146 0.000 2.523 45 K HA 0.629 4.959 4.320 0.017 0.000 0.257 45 K C -1.603 175.064 176.600 0.111 0.000 0.932 45 K CA -0.725 55.627 56.287 0.108 0.000 0.812 45 K CB 1.863 34.424 32.500 0.102 0.000 1.326 45 K HN 0.428 nan 8.250 nan 0.000 0.433 46 M N 6.337 126.007 119.600 0.116 0.000 2.093 46 M HA 0.510 5.000 4.480 0.017 0.000 0.297 46 M C -1.379 175.054 176.300 0.222 0.000 0.938 46 M CA -0.766 54.630 55.300 0.159 0.000 0.920 46 M CB 0.769 33.452 32.600 0.139 0.000 1.517 46 M HN 0.661 nan 8.290 nan 0.000 0.427 47 I N 1.452 122.131 120.570 0.183 0.000 2.648 47 I HA 1.056 5.236 4.170 0.017 0.000 0.304 47 I C -0.161 175.928 176.117 -0.046 0.000 1.009 47 I CA -0.741 60.617 61.300 0.098 0.000 1.114 47 I CB 2.046 40.057 38.000 0.019 0.000 1.293 47 I HN 0.643 nan 8.210 nan 0.000 0.449 48 G N 1.810 110.341 108.800 -0.449 0.000 2.563 48 G HA2 0.755 4.725 3.960 0.017 0.000 0.302 48 G HA3 0.755 4.725 3.960 0.017 0.000 0.302 48 G C -0.842 173.687 174.900 -0.619 0.000 1.301 48 G CA -0.508 43.944 45.100 -1.079 0.000 0.965 48 G HN 1.053 nan 8.290 nan 0.000 0.480 49 G N -0.418 108.113 108.800 -0.448 0.000 3.195 49 G HA2 0.509 4.480 3.960 0.017 0.000 0.217 49 G HA3 0.509 4.480 3.960 0.017 0.000 0.217 49 G C -0.919 173.860 174.900 -0.201 0.000 1.166 49 G CA -0.765 44.182 45.100 -0.254 0.000 0.812 49 G HN 0.604 nan 8.290 nan 0.000 0.617 50 I N 1.396 121.895 120.570 -0.119 0.000 2.754 50 I HA 0.385 4.566 4.170 0.017 0.000 0.285 50 I C 1.513 177.590 176.117 -0.067 0.000 1.166 50 I CA 1.482 62.736 61.300 -0.078 0.000 1.417 50 I CB 0.967 38.935 38.000 -0.053 0.000 1.382 50 I HN 1.295 nan 8.210 nan 0.000 0.588 51 G N 3.881 112.659 108.800 -0.038 0.000 2.221 51 G HA2 0.173 4.143 3.960 0.017 0.000 0.265 51 G HA3 0.173 4.143 3.960 0.017 0.000 0.265 51 G C 0.603 175.503 174.900 -0.000 0.000 1.041 51 G CA 0.467 45.559 45.100 -0.014 0.000 0.807 51 G HN 1.729 nan 8.290 nan 0.000 0.502 52 G N -2.112 106.688 108.800 -0.001 0.000 2.549 52 G HA2 0.291 4.261 3.960 0.017 0.000 0.404 52 G HA3 0.291 4.261 3.960 0.017 0.000 0.404 52 G C -0.420 174.463 174.900 -0.029 0.000 1.292 52 G CA -0.237 44.915 45.100 0.087 0.000 0.935 52 G HN 1.162 nan 8.290 nan 0.000 0.512 53 F N 0.323 120.275 119.950 0.004 0.000 2.523 53 F HA 0.851 5.386 4.527 0.014 0.000 0.329 53 F C 1.085 176.889 175.800 0.007 0.000 1.061 53 F CA -0.286 57.718 58.000 0.006 0.000 0.967 53 F CB 1.833 40.839 39.000 0.009 0.000 1.218 53 F HN 0.699 nan 8.300 nan 0.000 0.480 54 I N -1.220 119.456 120.570 0.178 0.000 3.174 54 I HA 0.553 4.733 4.170 0.017 0.000 0.313 54 I C -1.321 174.861 176.117 0.107 0.000 1.155 54 I CA -1.171 60.193 61.300 0.105 0.000 0.977 54 I CB 2.321 40.347 38.000 0.043 0.000 1.248 54 I HN 0.390 nan 8.210 nan 0.000 0.453 55 K N 3.207 123.651 120.400 0.073 0.000 2.213 55 K HA 0.644 4.974 4.320 0.017 0.000 0.270 55 K C -1.062 175.561 176.600 0.038 0.000 1.002 55 K CA -0.510 55.819 56.287 0.070 0.000 0.868 55 K CB 1.622 34.162 32.500 0.066 0.000 1.093 55 K HN 0.669 nan 8.250 nan 0.000 0.454 56 V N 1.194 121.136 119.914 0.046 0.000 3.001 56 V HA 0.617 4.747 4.120 0.017 0.000 0.314 56 V C -0.735 175.365 176.094 0.009 0.000 1.099 56 V CA -1.269 61.036 62.300 0.009 0.000 0.989 56 V CB 1.729 33.569 31.823 0.028 0.000 1.040 56 V HN 0.725 nan 8.190 nan 0.000 0.434 57 R N 2.124 122.575 120.500 -0.082 0.000 2.207 57 R HA 0.441 4.791 4.340 0.017 0.000 0.334 57 R C -0.507 175.853 176.300 0.099 0.000 1.013 57 R CA -0.370 55.650 56.100 -0.134 0.000 0.858 57 R CB 1.543 31.436 30.300 -0.678 0.000 1.094 57 R HN 0.902 nan 8.270 nan 0.000 0.457 58 Q N 3.528 123.423 119.800 0.158 0.000 2.296 58 Q HA 0.198 4.549 4.340 0.017 0.000 0.257 58 Q C -1.400 174.667 176.000 0.111 0.000 0.942 58 Q CA -0.356 55.545 55.803 0.162 0.000 0.939 58 Q CB 0.694 29.507 28.738 0.125 0.000 1.198 58 Q HN 0.486 nan 8.270 nan 0.000 0.429 59 Y N 1.858 122.226 120.300 0.113 0.000 2.468 59 Y HA 0.402 4.960 4.550 0.014 0.000 0.342 59 Y C -0.124 175.820 175.900 0.073 0.000 1.021 59 Y CA -0.757 57.410 58.100 0.112 0.000 1.079 59 Y CB 1.840 40.350 38.460 0.083 0.000 1.226 59 Y HN 0.603 nan 8.280 nan 0.000 0.460 60 D N 1.090 121.618 120.400 0.214 0.000 2.340 60 D HA 0.199 4.850 4.640 0.017 0.000 0.243 60 D C -0.718 175.651 176.300 0.114 0.000 0.988 60 D CA -0.552 53.526 54.000 0.131 0.000 0.959 60 D CB 1.642 42.494 40.800 0.086 0.000 1.226 60 D HN 0.575 nan 8.370 nan 0.000 0.509 61 Q N 0.238 120.086 119.800 0.079 0.000 2.443 61 Q HA -0.174 4.176 4.340 0.017 0.000 0.337 61 Q C -0.694 175.341 176.000 0.058 0.000 1.401 61 Q CA 0.389 56.228 55.803 0.060 0.000 0.943 61 Q CB -0.667 28.102 28.738 0.052 0.000 1.177 61 Q HN 0.322 nan 8.270 nan 0.000 0.394 62 I N 1.010 121.613 120.570 0.054 0.000 2.359 62 I HA 0.292 4.472 4.170 0.017 0.000 0.294 62 I C 0.517 176.646 176.117 0.021 0.000 0.987 62 I CA -0.633 60.687 61.300 0.033 0.000 1.225 62 I CB 1.343 39.353 38.000 0.018 0.000 1.366 62 I HN 0.287 nan 8.210 nan 0.000 0.466 63 L N 7.475 128.706 121.223 0.013 0.000 2.331 63 L HA 0.527 4.878 4.340 0.017 0.000 0.278 63 L C -0.603 176.270 176.870 0.005 0.000 1.106 63 L CA -0.100 54.747 54.840 0.012 0.000 0.824 63 L CB 0.939 43.005 42.059 0.010 0.000 1.142 63 L HN 0.570 nan 8.230 nan 0.000 0.443 64 I N 4.167 124.743 120.570 0.009 0.000 2.649 64 I HA 0.289 4.469 4.170 0.017 0.000 0.289 64 I C -1.265 174.863 176.117 0.018 0.000 1.222 64 I CA -0.418 60.886 61.300 0.007 0.000 1.046 64 I CB 1.896 39.898 38.000 0.002 0.000 1.272 64 I HN 0.650 nan 8.210 nan 0.000 0.425 65 E N 7.971 128.182 120.200 0.018 0.000 2.081 65 E HA 0.424 4.784 4.350 0.017 0.000 0.276 65 E C -0.959 175.665 176.600 0.040 0.000 0.950 65 E CA -0.519 55.901 56.400 0.034 0.000 0.776 65 E CB 1.887 31.602 29.700 0.025 0.000 1.094 65 E HN 0.466 nan 8.360 nan 0.000 0.402 66 I N 2.705 123.311 120.570 0.060 0.000 2.291 66 I HA 0.071 4.251 4.170 0.017 0.000 0.290 66 I C 0.227 176.404 176.117 0.101 0.000 1.050 66 I CA -0.525 60.806 61.300 0.053 0.000 1.245 66 I CB 0.869 38.883 38.000 0.023 0.000 1.405 66 I HN 0.726 nan 8.210 nan 0.000 0.478 67 C N 6.142 125.492 119.300 0.083 0.000 3.899 67 C HA -0.185 4.285 4.460 0.017 0.000 0.297 67 C C 1.663 176.759 174.990 0.176 0.000 1.371 67 C CA 0.775 59.860 59.018 0.111 0.000 2.088 67 C CB -2.290 25.512 27.740 0.103 0.000 1.346 67 C HN 1.281 nan 8.230 nan 0.000 0.658 68 G N -0.300 108.553 108.800 0.089 0.000 2.253 68 G HA2 -0.238 3.732 3.960 0.017 0.000 0.251 68 G HA3 -0.238 3.732 3.960 0.017 0.000 0.251 68 G C -0.053 174.809 174.900 -0.065 0.000 0.998 68 G CA 0.588 45.687 45.100 -0.002 0.000 0.621 68 G HN 0.983 nan 8.290 nan 0.000 0.524 69 H N 1.418 120.488 119.070 0.001 0.000 2.552 69 H HA 0.363 4.929 4.556 0.017 0.000 0.311 69 H C 0.339 175.667 175.328 0.001 0.000 1.071 69 H CA -0.368 55.681 56.048 0.001 0.000 1.307 69 H CB 0.953 30.716 29.762 0.002 0.000 1.416 69 H HN 0.224 nan 8.280 nan 0.000 0.464 70 K N 1.640 122.091 120.400 0.085 0.000 2.202 70 K HA 0.538 4.868 4.320 0.017 0.000 0.264 70 K C -0.400 176.236 176.600 0.060 0.000 1.010 70 K CA -0.393 55.926 56.287 0.054 0.000 0.940 70 K CB 1.052 33.568 32.500 0.027 0.000 0.983 70 K HN 0.663 nan 8.250 nan 0.000 0.475 71 A N 2.954 125.798 122.820 0.042 0.000 2.517 71 A HA 0.537 4.867 4.320 0.017 0.000 0.297 71 A C -1.142 176.458 177.584 0.026 0.000 1.050 71 A CA -0.737 51.320 52.037 0.034 0.000 0.694 71 A CB 0.871 19.889 19.000 0.031 0.000 1.277 71 A HN 0.642 nan 8.150 nan 0.000 0.400 72 I N 2.421 123.006 120.570 0.025 0.000 2.439 72 I HA 0.651 4.832 4.170 0.017 0.000 0.283 72 I C 0.585 176.719 176.117 0.027 0.000 1.023 72 I CA -0.148 61.167 61.300 0.025 0.000 1.100 72 I CB 1.924 39.939 38.000 0.024 0.000 1.238 72 I HN 0.914 nan 8.210 nan 0.000 0.445 73 G N 3.478 112.296 108.800 0.031 0.000 2.650 73 G HA2 0.393 4.363 3.960 0.017 0.000 0.310 73 G HA3 0.393 4.363 3.960 0.017 0.000 0.310 73 G C -1.192 173.736 174.900 0.047 0.000 1.270 73 G CA -0.355 44.766 45.100 0.035 0.000 0.810 73 G HN 0.275 nan 8.290 nan 0.000 0.493 74 T N 0.358 114.942 114.554 0.051 0.000 2.869 74 T HA 0.534 4.895 4.350 0.017 0.000 0.295 74 T C -0.322 174.418 174.700 0.067 0.000 0.987 74 T CA 0.015 62.157 62.100 0.071 0.000 1.109 74 T CB 1.332 70.239 68.868 0.066 0.000 0.932 74 T HN 0.445 nan 8.240 nan 0.000 0.518 75 V N 4.812 124.782 119.914 0.093 0.000 2.656 75 V HA 0.474 4.604 4.120 0.017 0.000 0.307 75 V C -0.348 175.816 176.094 0.115 0.000 1.051 75 V CA -0.915 61.427 62.300 0.069 0.000 0.893 75 V CB 1.821 33.658 31.823 0.024 0.000 0.999 75 V HN 0.708 nan 8.190 nan 0.000 0.426 76 L N 4.648 125.918 121.223 0.077 0.000 2.307 76 L HA 0.680 5.030 4.340 0.017 0.000 0.284 76 L C -0.729 176.171 176.870 0.050 0.000 1.023 76 L CA -0.841 54.054 54.840 0.091 0.000 0.810 76 L CB 1.928 44.023 42.059 0.059 0.000 1.231 76 L HN 0.334 nan 8.230 nan 0.000 0.423 77 V N 2.087 122.037 119.914 0.060 0.000 2.384 77 V HA 0.872 5.002 4.120 0.017 0.000 0.287 77 V C 0.385 176.459 176.094 -0.034 0.000 1.020 77 V CA -0.259 62.033 62.300 -0.013 0.000 0.850 77 V CB 1.321 33.116 31.823 -0.046 0.000 0.987 77 V HN 0.981 nan 8.190 nan 0.000 0.436 78 G N 4.763 113.540 108.800 -0.039 0.000 2.663 78 G HA2 0.600 4.571 3.960 0.017 0.000 0.299 78 G HA3 0.600 4.571 3.960 0.017 0.000 0.299 78 G C -3.143 171.735 174.900 -0.036 0.000 1.372 78 G CA -0.920 44.156 45.100 -0.041 0.000 0.781 78 G HN 0.416 nan 8.290 nan 0.000 0.491 79 P HA 0.199 nan 4.420 nan 0.000 0.249 79 P C -0.326 176.962 177.300 -0.020 0.000 1.737 79 P CA 0.471 63.557 63.100 -0.023 0.000 1.128 79 P CB 0.271 31.962 31.700 -0.016 0.000 1.942 80 T N 2.840 117.380 114.554 -0.023 0.000 2.863 80 T HA 0.446 4.807 4.350 0.017 0.000 0.285 80 T C -1.369 173.318 174.700 -0.022 0.000 1.009 80 T CA -2.217 59.870 62.100 -0.023 0.000 0.989 80 T CB 1.470 70.324 68.868 -0.024 0.000 1.004 80 T HN 0.048 nan 8.240 nan 0.000 0.455 81 P HA 0.068 nan 4.420 nan 0.000 0.219 81 P C 0.271 177.561 177.300 -0.018 0.000 1.150 81 P CA 0.743 63.832 63.100 -0.018 0.000 0.814 81 P CB -0.036 31.654 31.700 -0.016 0.000 0.787 82 V N -3.290 116.612 119.914 -0.019 0.000 2.789 82 V HA 0.501 4.631 4.120 0.017 0.000 0.311 82 V C -0.477 175.605 176.094 -0.020 0.000 1.073 82 V CA -1.430 60.859 62.300 -0.019 0.000 0.921 82 V CB 1.696 33.509 31.823 -0.017 0.000 1.009 82 V HN -0.145 nan 8.190 nan 0.000 0.426 83 N N 3.136 121.823 118.700 -0.020 0.000 2.468 83 N HA 0.392 5.142 4.740 0.017 0.000 0.265 83 N C -0.715 174.784 175.510 -0.019 0.000 1.199 83 N CA 0.333 53.370 53.050 -0.021 0.000 0.928 83 N CB 1.148 39.622 38.487 -0.021 0.000 1.059 83 N HN 0.696 nan 8.380 nan 0.000 0.467 84 I N 3.321 123.880 120.570 -0.019 0.000 2.406 84 I HA 0.302 4.482 4.170 0.017 0.000 0.290 84 I C -0.117 175.991 176.117 -0.015 0.000 0.999 84 I CA -0.749 60.540 61.300 -0.018 0.000 1.124 84 I CB 1.679 39.667 38.000 -0.021 0.000 1.289 84 I HN 0.160 nan 8.210 nan 0.000 0.441 85 I N 5.484 126.045 120.570 -0.015 0.000 2.307 85 I HA 0.345 4.525 4.170 0.017 0.000 0.289 85 I C 0.834 176.942 176.117 -0.014 0.000 1.021 85 I CA 0.055 61.347 61.300 -0.013 0.000 1.224 85 I CB 0.724 38.716 38.000 -0.014 0.000 1.376 85 I HN 0.626 nan 8.210 nan 0.000 0.470 86 G N 5.607 114.401 108.800 -0.010 0.000 2.535 86 G HA2 0.348 4.318 3.960 0.017 0.000 0.303 86 G HA3 0.348 4.318 3.960 0.017 0.000 0.303 86 G C 0.961 175.856 174.900 -0.008 0.000 1.237 86 G CA -0.512 44.583 45.100 -0.010 0.000 0.986 86 G HN 0.576 nan 8.290 nan 0.000 0.494 87 R N 0.191 120.687 120.500 -0.007 0.000 2.117 87 R HA -0.180 4.171 4.340 0.017 0.000 0.243 87 R C 2.444 178.742 176.300 -0.003 0.000 1.143 87 R CA 1.664 57.760 56.100 -0.006 0.000 0.968 87 R CB -0.278 30.020 30.300 -0.004 0.000 0.863 87 R HN 0.744 nan 8.270 nan 0.000 0.444 88 N N 1.200 119.902 118.700 0.002 0.000 2.192 88 N HA -0.208 4.542 4.740 0.017 0.000 0.188 88 N C 1.575 177.089 175.510 0.006 0.000 1.013 88 N CA 1.544 54.599 53.050 0.007 0.000 0.863 88 N CB -0.293 38.202 38.487 0.014 0.000 0.990 88 N HN 0.317 nan 8.380 nan 0.000 0.430 89 L N -0.196 121.028 121.223 0.002 0.000 2.470 89 L HA 0.224 4.574 4.340 0.017 0.000 0.219 89 L C 2.431 179.296 176.870 -0.010 0.000 1.071 89 L CA -0.044 54.797 54.840 0.001 0.000 0.850 89 L CB -0.074 41.986 42.059 0.002 0.000 1.040 89 L HN 0.002 nan 8.230 nan 0.000 0.475 90 L N 0.162 121.376 121.223 -0.016 0.000 2.131 90 L HA -0.174 4.176 4.340 0.017 0.000 0.210 90 L C 2.730 179.583 176.870 -0.028 0.000 1.092 90 L CA 1.896 56.719 54.840 -0.029 0.000 0.759 90 L CB -0.813 41.231 42.059 -0.026 0.000 0.903 90 L HN 0.448 nan 8.230 nan 0.000 0.435 91 T N -3.920 110.625 114.554 -0.015 0.000 2.951 91 T HA -0.170 4.190 4.350 0.017 0.000 0.268 91 T C 1.728 176.424 174.700 -0.007 0.000 1.073 91 T CA 0.719 62.812 62.100 -0.011 0.000 1.134 91 T CB -0.127 68.739 68.868 -0.005 0.000 0.884 91 T HN 0.374 nan 8.240 nan 0.000 0.479 92 Q N 0.931 120.729 119.800 -0.003 0.000 2.123 92 Q HA 0.125 4.475 4.340 0.017 0.000 0.199 92 Q C 2.382 178.387 176.000 0.008 0.000 0.966 92 Q CA 1.323 57.131 55.803 0.008 0.000 0.845 92 Q CB -0.361 28.386 28.738 0.015 0.000 0.907 92 Q HN 0.817 nan 8.270 nan 0.000 0.439 93 I N -3.286 117.274 120.570 -0.016 0.000 3.564 93 I HA 0.290 4.470 4.170 0.017 0.000 0.294 93 I C 0.788 176.855 176.117 -0.083 0.000 1.289 93 I CA 0.570 61.837 61.300 -0.054 0.000 1.325 93 I CB -0.397 37.516 38.000 -0.145 0.000 1.039 93 I HN 0.161 nan 8.210 nan 0.000 0.474 94 G N 1.732 110.505 108.800 -0.044 0.000 2.246 94 G HA2 -0.311 3.659 3.960 0.017 0.000 0.273 94 G HA3 -0.311 3.659 3.960 0.017 0.000 0.273 94 G C 0.185 175.051 174.900 -0.057 0.000 1.055 94 G CA 0.169 45.247 45.100 -0.037 0.000 0.851 94 G HN 0.628 nan 8.290 nan 0.000 0.500 95 C N 1.476 120.737 119.300 -0.066 0.000 2.601 95 C HA 0.852 5.323 4.460 0.017 0.000 0.409 95 C C 1.043 176.011 174.990 -0.037 0.000 1.293 95 C CA 0.810 59.791 59.018 -0.063 0.000 2.101 95 C CB -0.088 27.612 27.740 -0.067 0.000 2.639 95 C HN 1.160 nan 8.230 nan 0.000 0.592 96 T N 4.517 119.054 114.554 -0.030 0.000 2.894 96 T HA 0.518 4.879 4.350 0.017 0.000 0.309 96 T C -0.971 173.725 174.700 -0.006 0.000 1.208 96 T CA -0.774 61.314 62.100 -0.019 0.000 1.016 96 T CB 0.852 69.705 68.868 -0.026 0.000 1.192 96 T HN 0.621 nan 8.240 nan 0.000 0.491 97 L N 2.185 123.413 121.223 0.009 0.000 2.307 97 L HA 0.571 4.921 4.340 0.017 0.000 0.282 97 L C -0.000 176.888 176.870 0.031 0.000 1.051 97 L CA -0.816 54.057 54.840 0.054 0.000 0.804 97 L CB 0.931 43.055 42.059 0.108 0.000 1.197 97 L HN 0.672 nan 8.230 nan 0.000 0.431 98 N N 3.502 122.248 118.700 0.077 0.000 2.242 98 N HA 0.727 5.477 4.740 0.017 0.000 0.292 98 N C -1.143 174.454 175.510 0.145 0.000 1.125 98 N CA -0.279 52.765 53.050 -0.011 0.000 0.783 98 N CB 3.089 41.568 38.487 -0.014 0.000 1.558 98 N HN 0.476 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574