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 3lo3_1_I DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.612 174.600 0.019 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 0 N N 0.771 119.485 118.700 0.022 0.000 2.502 0 N HA 0.663 5.403 4.740 -0.000 0.000 0.280 0 N C -0.562 174.969 175.510 0.035 0.000 1.223 0 N CA -0.789 52.276 53.050 0.025 0.000 0.966 0 N CB 1.383 39.883 38.487 0.022 0.000 1.203 0 N HN 0.595 nan 8.380 nan 0.000 0.565 1 A N 0.725 123.567 122.820 0.038 0.000 3.000 1 A HA 0.319 4.639 4.320 -0.000 0.000 0.315 1 A C -0.018 177.603 177.584 0.061 0.000 1.434 1 A CA -0.689 51.379 52.037 0.051 0.000 1.108 1 A CB -1.212 17.814 19.000 0.043 0.000 1.171 1 A HN 0.637 nan 8.150 nan 0.000 0.524 2 T N 1.730 116.325 114.554 0.068 0.000 2.903 2 T HA 0.310 4.660 4.350 -0.000 0.000 0.299 2 T C 0.628 175.360 174.700 0.054 0.000 1.041 2 T CA 1.094 63.212 62.100 0.029 0.000 1.138 2 T CB 0.459 69.371 68.868 0.074 0.000 1.040 2 T HN 0.958 nan 8.240 nan 0.000 0.524 3 A N 2.703 125.478 122.820 -0.075 0.000 2.354 3 A HA 0.788 5.108 4.320 -0.000 0.000 0.321 3 A C -1.403 176.086 177.584 -0.157 0.000 1.125 3 A CA -0.820 51.233 52.037 0.026 0.000 0.799 3 A CB 1.135 20.171 19.000 0.060 0.000 1.293 3 A HN 0.813 nan 8.150 nan 0.000 0.452 4 Y N 0.126 120.514 120.300 0.145 0.000 2.361 4 Y HA 0.445 4.995 4.550 -0.000 0.000 0.328 4 Y C -0.349 175.632 175.900 0.135 0.000 1.044 4 Y CA -0.285 57.900 58.100 0.142 0.000 1.085 4 Y CB 1.934 40.435 38.460 0.068 0.000 1.194 4 Y HN 0.532 nan 8.280 nan 0.000 0.438 5 I N 5.221 125.972 120.570 0.302 0.000 2.331 5 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 5 I C -0.445 175.764 176.117 0.153 0.000 0.998 5 I CA -0.413 61.026 61.300 0.231 0.000 1.267 5 I CB 0.953 39.135 38.000 0.303 0.000 1.386 5 I HN 0.484 nan 8.210 nan 0.000 0.476 6 I N 7.166 127.790 120.570 0.089 0.000 2.354 6 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 6 I C -0.405 175.655 176.117 -0.094 0.000 0.989 6 I CA -0.651 60.656 61.300 0.011 0.000 1.188 6 I CB 1.984 39.995 38.000 0.018 0.000 1.342 6 I HN 0.290 nan 8.210 nan 0.000 0.457 7 V N 5.572 125.370 119.914 -0.194 0.000 2.680 7 V HA 0.889 5.008 4.120 -0.000 0.000 0.309 7 V C -0.329 175.639 176.094 -0.209 0.000 1.052 7 V CA -0.191 61.866 62.300 -0.405 0.000 0.908 7 V CB 1.878 33.187 31.823 -0.857 0.000 1.001 7 V HN 0.786 nan 8.190 nan 0.000 0.431 8 G N 7.200 115.865 108.800 -0.225 0.000 2.574 8 G HA2 0.642 4.602 3.960 -0.000 0.000 0.306 8 G HA3 0.642 4.602 3.960 -0.000 0.000 0.306 8 G C -1.011 173.508 174.900 -0.634 0.000 1.334 8 G CA -0.500 44.494 45.100 -0.177 0.000 0.954 8 G HN 1.174 nan 8.290 nan 0.000 0.500 9 L N 0.116 121.172 121.223 -0.277 0.000 2.309 9 L HA 0.957 5.297 4.340 -0.000 0.000 0.261 9 L C -0.893 176.057 176.870 0.133 0.000 1.021 9 L CA -1.012 53.733 54.840 -0.157 0.000 0.823 9 L CB 1.197 43.228 42.059 -0.046 0.000 1.366 9 L HN 0.269 nan 8.230 nan 0.000 0.423 10 T N 1.294 115.966 114.554 0.198 0.000 3.066 10 T HA 0.481 4.831 4.350 -0.000 0.000 0.318 10 T C -2.683 172.072 174.700 0.092 0.000 0.979 10 T CA -0.707 61.491 62.100 0.163 0.000 1.025 10 T CB 1.654 70.620 68.868 0.164 0.000 1.002 10 T HN 0.496 nan 8.240 nan 0.000 0.453 11 P HA 0.204 nan 4.420 nan 0.000 0.266 11 P C 0.373 177.694 177.300 0.036 0.000 1.193 11 P CA -0.092 63.038 63.100 0.051 0.000 0.770 11 P CB 1.133 32.862 31.700 0.049 0.000 0.836 12 K N 0.780 121.196 120.400 0.027 0.000 3.334 12 K HA 0.110 4.430 4.320 -0.000 0.000 0.249 12 K C 0.112 176.722 176.600 0.017 0.000 1.231 12 K CA -0.221 56.076 56.287 0.017 0.000 1.266 12 K CB -0.166 32.340 32.500 0.010 0.000 2.012 12 K HN 0.411 nan 8.250 nan 0.000 0.440 13 D N 1.144 121.552 120.400 0.014 0.000 2.336 13 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 13 D C 0.402 176.717 176.300 0.025 0.000 1.213 13 D CA 0.001 54.011 54.000 0.015 0.000 0.870 13 D CB 1.652 42.457 40.800 0.009 0.000 1.076 13 D HN 0.387 nan 8.370 nan 0.000 0.483 14 A N 4.168 127.004 122.820 0.028 0.000 1.969 14 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 14 A C 1.906 179.514 177.584 0.039 0.000 1.169 14 A CA 1.489 53.547 52.037 0.036 0.000 0.635 14 A CB -0.301 18.718 19.000 0.031 0.000 0.810 14 A HN 0.737 nan 8.150 nan 0.000 0.445 15 E N -0.120 120.099 120.200 0.031 0.000 2.028 15 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 15 E C 1.806 178.431 176.600 0.041 0.000 0.988 15 E CA 1.209 57.628 56.400 0.032 0.000 0.799 15 E CB -0.065 29.649 29.700 0.023 0.000 0.755 15 E HN 0.276 nan 8.360 nan 0.000 0.447 16 K N 0.816 121.238 120.400 0.037 0.000 2.074 16 K HA -0.162 4.157 4.320 -0.000 0.000 0.209 16 K C 2.280 178.929 176.600 0.082 0.000 1.048 16 K CA 0.898 57.212 56.287 0.045 0.000 0.926 16 K CB -0.767 31.745 32.500 0.021 0.000 0.713 16 K HN 0.317 nan 8.250 nan 0.000 0.444 17 L N 1.170 122.440 121.223 0.078 0.000 2.079 17 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 17 L C 2.798 179.764 176.870 0.160 0.000 1.081 17 L CA 1.526 56.439 54.840 0.121 0.000 0.752 17 L CB -0.224 41.889 42.059 0.090 0.000 0.896 17 L HN 0.366 nan 8.230 nan 0.000 0.433 18 Q N -0.583 119.281 119.800 0.106 0.000 2.046 18 Q HA -0.256 4.084 4.340 -0.000 0.000 0.200 18 Q C 2.117 178.171 176.000 0.090 0.000 0.975 18 Q CA 1.591 57.446 55.803 0.088 0.000 0.836 18 Q CB -0.039 28.734 28.738 0.058 0.000 0.896 18 Q HN 0.526 nan 8.270 nan 0.000 0.428 19 Q N -0.638 119.216 119.800 0.089 0.000 2.030 19 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 19 Q C 1.944 178.005 176.000 0.103 0.000 0.986 19 Q CA 1.922 57.772 55.803 0.077 0.000 0.843 19 Q CB -0.397 28.380 28.738 0.065 0.000 0.904 19 Q HN 0.496 nan 8.270 nan 0.000 0.420 20 Y N 0.787 121.101 120.300 0.023 0.000 2.070 20 Y HA -0.234 4.316 4.550 0.000 0.000 0.280 20 Y C 2.273 178.217 175.900 0.074 0.000 1.148 20 Y CA 1.993 60.114 58.100 0.035 0.000 1.125 20 Y CB -0.940 37.545 38.460 0.042 0.000 0.975 20 Y HN 0.096 nan 8.280 nan 0.000 0.492 21 G N -0.131 108.701 108.800 0.055 0.000 2.503 21 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.221 21 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.221 21 G C 1.743 176.600 174.900 -0.072 0.000 1.131 21 G CA 1.192 46.269 45.100 -0.038 0.000 0.756 21 G HN 0.690 nan 8.290 nan 0.000 0.572 22 A N -0.118 122.687 122.820 -0.026 0.000 2.121 22 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 22 A C 2.394 179.960 177.584 -0.031 0.000 1.154 22 A CA 1.259 53.287 52.037 -0.014 0.000 0.679 22 A CB -0.150 18.855 19.000 0.008 0.000 0.795 22 A HN 0.398 nan 8.150 nan 0.000 0.458 23 R N -1.574 118.883 120.500 -0.071 0.000 2.279 23 R HA 0.149 4.489 4.340 -0.000 0.000 0.195 23 R C 1.691 177.969 176.300 -0.037 0.000 0.905 23 R CA 0.621 56.692 56.100 -0.048 0.000 1.044 23 R CB 0.038 30.313 30.300 -0.041 0.000 1.056 23 R HN 0.326 nan 8.270 nan 0.000 0.535 24 V N 1.532 121.375 119.914 -0.117 0.000 2.295 24 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 24 V C 2.515 178.689 176.094 0.133 0.000 1.049 24 V CA 2.203 64.517 62.300 0.024 0.000 1.024 24 V CB -0.728 31.058 31.823 -0.062 0.000 0.648 24 V HN 0.363 nan 8.190 nan 0.000 0.447 25 A N 0.558 123.406 122.820 0.047 0.000 1.940 25 A HA -0.343 3.977 4.320 -0.000 0.000 0.221 25 A C 2.600 180.228 177.584 0.074 0.000 1.190 25 A CA 2.936 54.995 52.037 0.037 0.000 0.647 25 A CB -1.012 17.991 19.000 0.004 0.000 0.821 25 A HN 0.699 nan 8.150 nan 0.000 0.457 26 S N -0.341 115.410 115.700 0.085 0.000 2.382 26 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 26 S C 1.999 176.702 174.600 0.171 0.000 1.027 26 S CA 2.256 60.513 58.200 0.096 0.000 0.991 26 S CB -1.208 62.035 63.200 0.070 0.000 0.823 26 S HN 0.933 nan 8.310 nan 0.000 0.469 27 T N -0.824 113.888 114.554 0.264 0.000 3.085 27 T HA 0.163 4.513 4.350 -0.000 0.000 0.263 27 T C 1.577 176.646 174.700 0.616 0.000 1.127 27 T CA 0.407 62.755 62.100 0.414 0.000 1.103 27 T CB -0.329 68.828 68.868 0.482 0.000 0.921 27 T HN 0.244 nan 8.240 nan 0.000 0.510 28 L N 1.049 122.512 121.223 0.400 0.000 2.240 28 L HA 0.464 4.804 4.340 -0.000 0.000 0.211 28 L C 2.822 179.790 176.870 0.163 0.000 1.106 28 L CA 0.709 55.641 54.840 0.153 0.000 0.793 28 L CB -1.430 40.558 42.059 -0.118 0.000 0.927 28 L HN 0.397 nan 8.230 nan 0.000 0.446 29 A N 0.931 123.839 122.820 0.147 0.000 1.859 29 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 29 A C 2.167 179.790 177.584 0.064 0.000 1.198 29 A CA 2.320 54.401 52.037 0.074 0.000 0.629 29 A CB -0.586 18.447 19.000 0.055 0.000 0.830 29 A HN 0.556 nan 8.150 nan 0.000 0.446 30 K N -2.115 118.316 120.400 0.052 0.000 2.504 30 K HA -0.039 4.281 4.320 -0.000 0.000 0.195 30 K C 0.743 177.162 176.600 -0.301 0.000 1.036 30 K CA 1.324 57.518 56.287 -0.155 0.000 0.984 30 K CB -0.336 32.007 32.500 -0.262 0.000 0.788 30 K HN 0.525 nan 8.250 nan 0.000 0.488 31 Y N 0.793 121.195 120.300 0.169 0.000 2.467 31 Y HA 0.267 4.816 4.550 0.000 0.000 0.250 31 Y C 0.034 176.040 175.900 0.177 0.000 1.155 31 Y CA -0.516 57.720 58.100 0.227 0.000 1.249 31 Y CB 0.666 39.358 38.460 0.387 0.000 1.146 31 Y HN -0.007 nan 8.280 nan 0.000 0.524 32 S N 0.664 116.444 115.700 0.134 0.000 3.631 32 S HA -0.159 4.311 4.470 -0.000 0.000 0.366 32 S C 0.555 175.085 174.600 -0.118 0.000 0.993 32 S CA 0.490 58.696 58.200 0.011 0.000 1.167 32 S CB -1.356 61.857 63.200 0.022 0.000 0.909 32 S HN 0.703 nan 8.310 nan 0.000 0.478 33 G N 0.631 109.256 108.800 -0.291 0.000 2.400 33 G HA2 0.655 4.615 3.960 -0.000 0.000 0.333 33 G HA3 0.655 4.615 3.960 -0.000 0.000 0.333 33 G C -0.646 173.840 174.900 -0.691 0.000 1.143 33 G CA -0.539 43.966 45.100 -0.992 0.000 0.914 33 G HN 0.514 nan 8.290 nan 0.000 0.480 34 E N -0.257 119.524 120.200 -0.698 0.000 2.408 34 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 34 E C -1.508 174.874 176.600 -0.363 0.000 0.935 34 E CA -0.928 55.226 56.400 -0.410 0.000 0.775 34 E CB 2.065 31.607 29.700 -0.265 0.000 1.277 34 E HN 0.223 nan 8.360 nan 0.000 0.455 35 V N 3.407 123.185 119.914 -0.227 0.000 2.389 35 V HA 0.027 4.147 4.120 -0.000 0.000 0.264 35 V C 0.931 176.966 176.094 -0.098 0.000 1.049 35 V CA -0.224 61.987 62.300 -0.148 0.000 0.932 35 V CB 0.462 32.230 31.823 -0.091 0.000 1.011 35 V HN 0.735 nan 8.190 nan 0.000 0.475 36 L N 6.571 127.753 121.223 -0.069 0.000 2.068 36 L HA 0.268 4.607 4.340 -0.000 0.000 0.204 36 L C 0.713 177.575 176.870 -0.012 0.000 1.076 36 L CA 1.807 56.634 54.840 -0.022 0.000 0.753 36 L CB 0.452 42.541 42.059 0.049 0.000 0.910 36 L HN 0.504 nan 8.230 nan 0.000 0.439 37 V N -0.077 119.833 119.914 -0.008 0.000 3.087 37 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 37 V C -1.905 174.185 176.094 -0.008 0.000 1.187 37 V CA -0.539 61.756 62.300 -0.009 0.000 0.999 37 V CB 2.077 33.895 31.823 -0.010 0.000 1.049 37 V HN 0.490 nan 8.190 nan 0.000 0.431 38 K N 3.637 124.035 120.400 -0.003 0.000 2.557 38 K HA 0.899 5.218 4.320 -0.000 0.000 0.257 38 K C -0.675 175.931 176.600 0.011 0.000 0.933 38 K CA -0.276 56.014 56.287 0.005 0.000 0.820 38 K CB 1.928 34.436 32.500 0.013 0.000 1.330 38 K HN 1.587 nan 8.250 nan 0.000 0.432 39 G N 0.672 109.482 108.800 0.017 0.000 2.489 39 G HA2 0.356 4.315 3.960 -0.000 0.000 0.291 39 G HA3 0.356 4.315 3.960 -0.000 0.000 0.291 39 G C -1.280 173.641 174.900 0.035 0.000 1.487 39 G CA -0.979 44.135 45.100 0.022 0.000 0.795 39 G HN 0.473 nan 8.290 nan 0.000 0.513 40 S N -1.416 114.307 115.700 0.039 0.000 2.576 40 S HA 0.410 4.880 4.470 -0.000 0.000 0.272 40 S C 0.349 174.979 174.600 0.049 0.000 1.352 40 S CA -0.215 58.016 58.200 0.051 0.000 1.021 40 S CB 1.324 64.549 63.200 0.043 0.000 0.887 40 S HN 0.687 nan 8.310 nan 0.000 0.542 41 V N 1.902 121.860 119.914 0.073 0.000 2.459 41 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 41 V C 0.043 176.170 176.094 0.056 0.000 1.029 41 V CA -0.500 61.840 62.300 0.066 0.000 0.874 41 V CB 1.659 33.564 31.823 0.137 0.000 0.985 41 V HN 0.862 nan 8.190 nan 0.000 0.438 42 E N 3.691 123.908 120.200 0.028 0.000 2.155 42 E HA 0.320 4.670 4.350 -0.000 0.000 0.264 42 E C -0.722 175.890 176.600 0.020 0.000 0.886 42 E CA -0.771 55.646 56.400 0.027 0.000 0.752 42 E CB 1.067 30.777 29.700 0.017 0.000 1.133 42 E HN 0.565 nan 8.360 nan 0.000 0.414 43 Q N 3.341 123.163 119.800 0.036 0.000 2.361 43 Q HA 0.053 4.393 4.340 -0.000 0.000 0.276 43 Q C 0.619 176.635 176.000 0.027 0.000 1.022 43 Q CA 0.610 56.433 55.803 0.033 0.000 0.898 43 Q CB 1.238 30.003 28.738 0.045 0.000 1.246 43 Q HN 0.752 nan 8.270 nan 0.000 0.410 44 L N 0.404 121.648 121.223 0.035 0.000 2.624 44 L HA 0.224 4.564 4.340 -0.000 0.000 0.222 44 L C 0.675 177.615 176.870 0.116 0.000 1.046 44 L CA 0.122 54.994 54.840 0.053 0.000 0.872 44 L CB 0.556 42.637 42.059 0.037 0.000 1.190 44 L HN 0.615 nan 8.230 nan 0.000 0.487 45 H N -0.300 118.768 119.070 -0.004 0.000 3.046 45 H HA 0.418 4.974 4.556 -0.000 0.000 0.363 45 H C -0.350 174.988 175.328 0.016 0.000 1.203 45 H CA 0.435 56.485 56.048 0.003 0.000 1.169 45 H CB 2.296 32.056 29.762 -0.004 0.000 1.851 45 H HN 0.184 nan 8.280 nan 0.000 0.546 46 G N 3.314 111.716 108.800 -0.663 0.000 2.877 46 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.279 46 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.279 46 G C -0.978 173.859 174.900 -0.105 0.000 1.431 46 G CA -0.003 44.869 45.100 -0.380 0.000 0.883 46 G HN 0.779 nan 8.290 nan 0.000 0.547 47 K N -0.859 119.526 120.400 -0.025 0.000 2.164 47 K HA 0.727 5.047 4.320 -0.000 0.000 0.258 47 K C -1.358 175.339 176.600 0.162 0.000 0.951 47 K CA -0.818 55.496 56.287 0.044 0.000 0.844 47 K CB 2.603 35.106 32.500 0.004 0.000 1.099 47 K HN 0.468 nan 8.250 nan 0.000 0.435 48 F N 2.095 122.037 119.950 -0.013 0.000 2.482 48 F HA 0.232 4.759 4.527 -0.000 0.000 0.331 48 F C 0.535 176.327 175.800 -0.013 0.000 1.115 48 F CA -1.167 56.839 58.000 0.010 0.000 0.955 48 F CB 1.789 40.810 39.000 0.034 0.000 1.136 48 F HN 0.678 nan 8.300 nan 0.000 0.452 49 E N 2.667 122.459 120.200 -0.680 0.000 2.482 49 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 49 E C -0.168 175.916 176.600 -0.860 0.000 1.047 49 E CA 0.695 56.707 56.400 -0.648 0.000 0.869 49 E CB -0.004 29.342 29.700 -0.591 0.000 0.836 49 E HN 0.412 nan 8.360 nan 0.000 0.520 50 H N -0.486 118.074 119.070 -0.851 0.000 2.797 50 H HA 0.319 4.875 4.556 -0.000 0.000 0.362 50 H C 0.332 175.628 175.328 -0.052 0.000 1.183 50 H CA -0.695 55.103 56.048 -0.416 0.000 1.197 50 H CB 1.752 31.263 29.762 -0.418 0.000 1.835 50 H HN -0.162 nan 8.280 nan 0.000 0.567 51 K N 0.081 120.586 120.400 0.175 0.000 2.284 51 K HA 0.328 4.648 4.320 -0.000 0.000 0.198 51 K C 0.102 176.811 176.600 0.182 0.000 1.048 51 K CA 0.505 56.882 56.287 0.149 0.000 0.987 51 K CB 0.811 33.368 32.500 0.094 0.000 0.800 51 K HN 0.542 nan 8.250 nan 0.000 0.486 52 A N 0.142 123.089 122.820 0.212 0.000 2.599 52 A HA 0.526 4.845 4.320 -0.000 0.000 0.290 52 A C -1.702 175.973 177.584 0.153 0.000 1.101 52 A CA -0.806 51.325 52.037 0.156 0.000 0.674 52 A CB 1.422 20.480 19.000 0.096 0.000 1.277 52 A HN -0.010 nan 8.150 nan 0.000 0.419 53 Q N -0.186 119.663 119.800 0.081 0.000 2.379 53 Q HA 0.640 4.980 4.340 -0.000 0.000 0.278 53 Q C -1.593 174.408 176.000 0.001 0.000 1.068 53 Q CA -0.832 54.990 55.803 0.033 0.000 0.816 53 Q CB 2.766 31.504 28.738 -0.000 0.000 1.387 53 Q HN 0.568 nan 8.270 nan 0.000 0.413 54 V N 2.439 122.339 119.914 -0.024 0.000 2.823 54 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 54 V C -0.633 175.447 176.094 -0.024 0.000 1.072 54 V CA -0.682 61.607 62.300 -0.019 0.000 0.937 54 V CB 2.198 34.017 31.823 -0.007 0.000 1.013 54 V HN 0.633 nan 8.190 nan 0.000 0.430 55 I N 4.597 125.165 120.570 -0.004 0.000 2.439 55 I HA 0.463 4.633 4.170 -0.000 0.000 0.285 55 I C -0.925 175.210 176.117 0.030 0.000 1.021 55 I CA -0.370 60.953 61.300 0.037 0.000 1.091 55 I CB 1.708 39.742 38.000 0.056 0.000 1.242 55 I HN 0.316 nan 8.210 nan 0.000 0.439 56 L N 6.364 127.610 121.223 0.038 0.000 2.309 56 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 56 L C 0.004 176.790 176.870 -0.139 0.000 1.036 56 L CA -0.526 54.247 54.840 -0.111 0.000 0.806 56 L CB 1.595 43.584 42.059 -0.116 0.000 1.220 56 L HN 0.630 nan 8.230 nan 0.000 0.429 57 E N 2.790 122.734 120.200 -0.426 0.000 2.187 57 E HA 0.642 4.992 4.350 -0.000 0.000 0.268 57 E C -1.569 174.591 176.600 -0.734 0.000 0.896 57 E CA -0.538 55.508 56.400 -0.590 0.000 0.766 57 E CB 1.523 30.910 29.700 -0.521 0.000 1.142 57 E HN 0.324 nan 8.360 nan 0.000 0.408 58 F N 2.295 122.015 119.950 -0.383 0.000 2.593 58 F HA 0.401 4.928 4.527 -0.000 0.000 0.320 58 F C -1.612 174.079 175.800 -0.183 0.000 1.060 58 F CA -2.394 55.478 58.000 -0.213 0.000 0.940 58 F CB 2.268 41.194 39.000 -0.123 0.000 1.268 58 F HN 0.390 nan 8.300 nan 0.000 0.475 59 P HA 0.007 nan 4.420 nan 0.000 0.236 59 P C -0.267 177.068 177.300 0.058 0.000 1.177 59 P CA 0.718 63.841 63.100 0.039 0.000 0.773 59 P CB 0.418 32.143 31.700 0.041 0.000 0.878 60 S N -2.217 113.540 115.700 0.095 0.000 2.565 60 S HA 0.374 4.844 4.470 -0.000 0.000 0.269 60 S C 0.823 175.457 174.600 0.056 0.000 1.153 60 S CA -0.913 57.328 58.200 0.067 0.000 0.835 60 S CB 2.004 65.242 63.200 0.064 0.000 1.122 60 S HN -0.161 nan 8.310 nan 0.000 0.462 61 R N 1.151 121.672 120.500 0.036 0.000 2.091 61 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 61 R C 2.063 178.373 176.300 0.017 0.000 1.136 61 R CA 2.292 58.404 56.100 0.020 0.000 0.959 61 R CB -0.482 29.822 30.300 0.008 0.000 0.856 61 R HN 0.926 nan 8.270 nan 0.000 0.437 62 E N -0.268 119.945 120.200 0.022 0.000 2.150 62 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 62 E C 1.048 177.716 176.600 0.113 0.000 0.985 62 E CA 1.244 57.673 56.400 0.049 0.000 0.814 62 E CB -0.202 29.514 29.700 0.027 0.000 0.752 62 E HN 0.370 nan 8.360 nan 0.000 0.466 63 D N 1.453 121.918 120.400 0.108 0.000 2.144 63 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 63 D C 2.051 178.266 176.300 -0.141 0.000 0.978 63 D CA 1.466 55.575 54.000 0.183 0.000 0.833 63 D CB -0.118 40.856 40.800 0.290 0.000 0.961 63 D HN 0.339 nan 8.370 nan 0.000 0.470 64 A N 0.565 123.090 122.820 -0.492 0.000 1.865 64 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 64 A C 2.200 179.568 177.584 -0.360 0.000 1.191 64 A CA 1.378 52.715 52.037 -1.167 0.000 0.623 64 A CB -1.161 17.427 19.000 -0.687 0.000 0.826 64 A HN 0.354 nan 8.150 nan 0.000 0.444 65 Y N 1.065 121.252 120.300 -0.188 0.000 2.242 65 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 65 Y C 2.067 178.025 175.900 0.096 0.000 1.137 65 Y CA 1.964 60.071 58.100 0.013 0.000 1.181 65 Y CB -0.094 38.358 38.460 -0.013 0.000 0.989 65 Y HN 0.322 nan 8.280 nan 0.000 0.527 66 N N -0.458 118.317 118.700 0.126 0.000 2.331 66 N HA -0.172 4.568 4.740 -0.000 0.000 0.180 66 N C 1.358 176.574 175.510 -0.490 0.000 1.019 66 N CA 1.218 54.267 53.050 -0.001 0.000 0.881 66 N CB -0.864 37.749 38.487 0.209 0.000 0.972 66 N HN 0.632 nan 8.380 nan 0.000 0.435 67 W N 1.215 121.960 121.300 -0.924 0.000 2.353 67 W HA -0.188 4.472 4.660 -0.000 0.000 0.319 67 W C 2.181 178.406 176.519 -0.490 0.000 1.207 67 W CA 1.128 57.861 57.345 -1.020 0.000 1.291 67 W CB -1.034 28.070 29.460 -0.594 0.000 1.159 67 W HN 0.068 nan 8.180 nan 0.000 0.478 68 Y N 0.332 120.188 120.300 -0.741 0.000 2.315 68 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 68 Y C 1.938 177.385 175.900 -0.756 0.000 1.154 68 Y CA 2.590 60.084 58.100 -1.011 0.000 1.229 68 Y CB -0.610 37.438 38.460 -0.686 0.000 0.980 68 Y HN 0.087 nan 8.280 nan 0.000 0.540 69 H N -1.280 117.558 119.070 -0.387 0.000 2.551 69 H HA 0.188 4.744 4.556 -0.000 0.000 0.271 69 H C 1.048 176.242 175.328 -0.223 0.000 0.984 69 H CA 0.320 56.195 56.048 -0.288 0.000 1.164 69 H CB -0.066 29.526 29.762 -0.284 0.000 1.437 69 H HN 0.130 nan 8.280 nan 0.000 0.550 70 S N -0.034 115.551 115.700 -0.192 0.000 2.584 70 S HA 0.008 4.478 4.470 -0.000 0.000 0.270 70 S C 1.247 175.804 174.600 -0.071 0.000 1.346 70 S CA -0.530 57.635 58.200 -0.058 0.000 1.018 70 S CB 1.506 64.710 63.200 0.006 0.000 0.899 70 S HN 0.421 nan 8.310 nan 0.000 0.542 71 E N 0.967 121.164 120.200 -0.004 0.000 2.046 71 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 71 E C 1.870 178.441 176.600 -0.048 0.000 0.982 71 E CA 1.222 57.600 56.400 -0.036 0.000 0.800 71 E CB -0.235 29.462 29.700 -0.006 0.000 0.756 71 E HN 0.764 nan 8.360 nan 0.000 0.449 72 E N 0.366 120.576 120.200 0.017 0.000 2.086 72 E HA -0.256 4.094 4.350 -0.000 0.000 0.205 72 E C 1.750 178.336 176.600 -0.022 0.000 1.027 72 E CA 1.555 57.976 56.400 0.035 0.000 0.830 72 E CB -0.411 29.367 29.700 0.131 0.000 0.751 72 E HN 0.333 nan 8.360 nan 0.000 0.456 73 Y N 0.866 121.034 120.300 -0.219 0.000 2.337 73 Y HA -0.075 4.474 4.550 -0.000 0.000 0.293 73 Y C 1.930 177.598 175.900 -0.388 0.000 1.123 73 Y CA 1.165 59.040 58.100 -0.376 0.000 1.201 73 Y CB 0.187 38.138 38.460 -0.848 0.000 1.011 73 Y HN -0.003 nan 8.280 nan 0.000 0.545 74 Q N -0.361 119.181 119.800 -0.430 0.000 2.369 74 Q HA -0.040 4.299 4.340 -0.000 0.000 0.206 74 Q C 2.253 178.042 176.000 -0.353 0.000 0.963 74 Q CA 0.963 56.494 55.803 -0.454 0.000 0.894 74 Q CB -0.231 28.325 28.738 -0.304 0.000 0.965 74 Q HN 0.587 nan 8.270 nan 0.000 0.475 75 A N 0.441 123.102 122.820 -0.265 0.000 2.119 75 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 75 A C 1.890 179.358 177.584 -0.194 0.000 1.153 75 A CA 0.538 52.466 52.037 -0.181 0.000 0.692 75 A CB -0.222 18.711 19.000 -0.112 0.000 0.799 75 A HN 0.271 nan 8.150 nan 0.000 0.458 76 L N -1.011 120.034 121.223 -0.297 0.000 2.529 76 L HA 0.153 4.492 4.340 -0.000 0.000 0.223 76 L C 1.949 178.684 176.870 -0.225 0.000 1.113 76 L CA 0.135 54.850 54.840 -0.208 0.000 0.861 76 L CB -0.279 41.651 42.059 -0.214 0.000 1.012 76 L HN 0.311 nan 8.230 nan 0.000 0.461 77 I N 0.331 120.670 120.570 -0.386 0.000 2.315 77 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 77 I C 2.780 178.755 176.117 -0.237 0.000 1.117 77 I CA 1.494 62.566 61.300 -0.381 0.000 1.404 77 I CB -0.120 37.614 38.000 -0.443 0.000 1.071 77 I HN 0.360 nan 8.210 nan 0.000 0.419 78 S N -0.174 115.419 115.700 -0.177 0.000 2.370 78 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 78 S C 2.021 176.560 174.600 -0.102 0.000 1.033 78 S CA 1.872 59.999 58.200 -0.122 0.000 1.011 78 S CB -1.041 62.103 63.200 -0.094 0.000 0.852 78 S HN 0.554 nan 8.310 nan 0.000 0.457 79 T N -0.225 114.277 114.554 -0.087 0.000 3.129 79 T HA 0.206 4.556 4.350 -0.000 0.000 0.251 79 T C 1.663 176.312 174.700 -0.086 0.000 1.117 79 T CA 0.228 62.298 62.100 -0.050 0.000 1.034 79 T CB -0.288 68.581 68.868 0.001 0.000 0.968 79 T HN 0.518 nan 8.240 nan 0.000 0.526 80 R N 0.319 120.692 120.500 -0.212 0.000 2.080 80 R HA -0.003 4.337 4.340 -0.000 0.000 0.222 80 R C 1.445 177.576 176.300 -0.281 0.000 1.107 80 R CA 1.286 57.090 56.100 -0.493 0.000 0.980 80 R CB -0.163 29.658 30.300 -0.799 0.000 0.879 80 R HN 0.284 nan 8.270 nan 0.000 0.439 81 D N 1.018 121.307 120.400 -0.185 0.000 2.144 81 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 81 D C 2.051 178.310 176.300 -0.068 0.000 0.978 81 D CA 0.972 54.909 54.000 -0.105 0.000 0.833 81 D CB -0.097 40.651 40.800 -0.087 0.000 0.961 81 D HN 0.239 nan 8.370 nan 0.000 0.470 82 L N 0.674 121.858 121.223 -0.066 0.000 2.012 82 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 82 L C 1.782 178.634 176.870 -0.029 0.000 1.073 82 L CA 1.005 55.822 54.840 -0.038 0.000 0.748 82 L CB -0.938 41.103 42.059 -0.030 0.000 0.891 82 L HN -0.008 nan 8.230 nan 0.000 0.431 86 S N 0.746 116.521 115.700 0.125 0.000 2.596 86 S HA 0.778 5.248 4.470 -0.000 0.000 0.270 86 S C -1.641 172.976 174.600 0.028 0.000 1.155 86 S CA -1.008 57.153 58.200 -0.064 0.000 0.827 86 S CB 2.256 65.510 63.200 0.090 0.000 1.130 86 S HN 0.398 nan 8.310 nan 0.000 0.467 87 Q N 0.435 120.170 119.800 -0.110 0.000 2.321 87 Q HA 0.680 5.020 4.340 -0.000 0.000 0.270 87 Q C -1.866 174.192 176.000 0.096 0.000 1.032 87 Q CA -0.748 55.110 55.803 0.092 0.000 0.784 87 Q CB 1.396 30.175 28.738 0.068 0.000 1.264 87 Q HN 0.626 nan 8.270 nan 0.000 0.448 88 F N 2.014 121.974 119.950 0.016 0.000 2.402 88 F HA 0.371 4.897 4.527 -0.000 0.000 0.355 88 F C -0.208 175.579 175.800 -0.021 0.000 1.123 88 F CA -0.682 57.326 58.000 0.014 0.000 1.021 88 F CB 2.052 41.037 39.000 -0.025 0.000 1.160 88 F HN 0.522 nan 8.300 nan 0.000 0.451 89 Q N 3.261 123.136 119.800 0.126 0.000 2.345 89 Q HA 0.650 4.990 4.340 -0.000 0.000 0.268 89 Q C -1.413 174.646 176.000 0.098 0.000 1.054 89 Q CA -0.863 54.996 55.803 0.094 0.000 0.835 89 Q CB 2.836 31.622 28.738 0.079 0.000 1.339 89 Q HN 0.578 nan 8.270 nan 0.000 0.447 90 L N 3.520 124.795 121.223 0.086 0.000 2.349 90 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 90 L C -1.546 175.382 176.870 0.097 0.000 0.996 90 L CA -0.548 54.353 54.840 0.101 0.000 0.825 90 L CB 1.072 43.187 42.059 0.094 0.000 1.243 90 L HN 0.634 nan 8.230 nan 0.000 0.412 91 I N 2.516 123.158 120.570 0.121 0.000 2.465 91 I HA 0.941 5.111 4.170 -0.000 0.000 0.291 91 I C -0.009 176.191 176.117 0.138 0.000 1.014 91 I CA -0.402 60.963 61.300 0.109 0.000 1.093 91 I CB 1.141 39.196 38.000 0.093 0.000 1.267 91 I HN 0.706 nan 8.210 nan 0.000 0.431 92 G N 0.000 108.860 108.800 0.100 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.157 45.100 0.096 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925