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 1q7y_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 S N -1.241 114.458 115.700 -0.002 0.000 2.470 2 S HA 0.267 4.737 4.470 -0.000 0.000 0.225 2 S C 0.762 175.361 174.600 -0.001 0.000 1.006 2 S CA 0.756 58.955 58.200 -0.002 0.000 0.934 2 S CB -0.267 62.931 63.200 -0.003 0.000 0.778 2 S HN 0.754 nan 8.310 nan 0.000 0.517 3 S N 0.473 116.172 115.700 -0.001 0.000 2.618 3 S HA 0.644 5.114 4.470 -0.000 0.000 0.277 3 S C -0.856 173.745 174.600 0.002 0.000 1.138 3 S CA -0.921 57.279 58.200 -0.000 0.000 0.844 3 S CB 1.409 64.607 63.200 -0.003 0.000 1.127 3 S HN 0.079 nan 8.310 nan 0.000 0.474 4 N N -0.106 118.597 118.700 0.006 0.000 2.553 4 N HA 0.366 5.106 4.740 -0.000 0.000 0.298 4 N C 0.171 175.693 175.510 0.020 0.000 1.596 4 N CA -0.060 52.997 53.050 0.012 0.000 0.910 4 N CB 0.531 39.025 38.487 0.013 0.000 1.336 4 N HN 0.903 nan 8.380 nan 0.000 0.497 5 G N 0.262 109.067 108.800 0.009 0.000 2.599 5 G HA2 0.202 4.162 3.960 -0.000 0.000 0.264 5 G HA3 0.202 4.162 3.960 -0.000 0.000 0.264 5 G C -1.367 173.533 174.900 -0.000 0.000 1.200 5 G CA -0.887 44.214 45.100 0.003 0.000 0.896 5 G HN 0.107 nan 8.290 nan 0.000 0.536 6 P HA -0.021 nan 4.420 nan 0.000 0.216 6 P C 1.675 178.847 177.300 -0.213 0.000 1.153 6 P CA 0.711 63.719 63.100 -0.153 0.000 0.848 6 P CB 0.135 31.696 31.700 -0.232 0.000 0.787 7 L N -0.714 120.423 121.223 -0.142 0.000 2.650 7 L HA 0.046 4.386 4.340 -0.000 0.000 0.235 7 L C 1.159 177.990 176.870 -0.066 0.000 1.149 7 L CA 0.106 54.877 54.840 -0.114 0.000 0.887 7 L CB -0.919 41.085 42.059 -0.091 0.000 1.021 7 L HN 0.108 nan 8.230 nan 0.000 0.441 8 E N 1.925 122.098 120.200 -0.045 0.000 2.480 8 E HA -0.028 4.322 4.350 -0.000 0.000 0.258 8 E C 0.933 177.521 176.600 -0.021 0.000 0.984 8 E CA 0.864 57.251 56.400 -0.022 0.000 0.930 8 E CB 0.720 30.417 29.700 -0.006 0.000 0.936 8 E HN 0.390 nan 8.360 nan 0.000 0.466 9 G N 4.002 112.791 108.800 -0.018 0.000 2.249 9 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 9 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 9 G C 0.601 175.490 174.900 -0.019 0.000 1.036 9 G CA 0.947 46.038 45.100 -0.015 0.000 0.824 9 G HN 0.682 nan 8.290 nan 0.000 0.504 10 T N -3.212 111.325 114.554 -0.029 0.000 3.129 10 T HA 0.361 4.711 4.350 -0.000 0.000 0.267 10 T C 1.731 176.414 174.700 -0.029 0.000 1.018 10 T CA 0.579 62.659 62.100 -0.034 0.000 0.903 10 T CB 0.470 69.302 68.868 -0.060 0.000 1.067 10 T HN 0.353 nan 8.240 nan 0.000 0.549 11 R N 1.541 122.028 120.500 -0.022 0.000 2.115 11 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 11 R C 2.422 178.714 176.300 -0.014 0.000 1.133 11 R CA 2.348 58.437 56.100 -0.018 0.000 0.935 11 R CB -1.153 29.138 30.300 -0.014 0.000 0.853 11 R HN 0.530 nan 8.270 nan 0.000 0.433 12 G N 1.600 110.394 108.800 -0.010 0.000 2.434 12 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.214 12 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.214 12 G C 1.361 176.259 174.900 -0.003 0.000 1.202 12 G CA 1.173 46.270 45.100 -0.005 0.000 0.788 12 G HN 0.542 nan 8.290 nan 0.000 0.539 13 K N 0.154 120.553 120.400 -0.003 0.000 2.360 13 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 13 K C 1.214 177.809 176.600 -0.008 0.000 1.046 13 K CA 0.883 57.171 56.287 0.002 0.000 0.945 13 K CB -0.199 32.307 32.500 0.010 0.000 0.750 13 K HN 0.350 nan 8.250 nan 0.000 0.464 14 L N 1.148 122.359 121.223 -0.021 0.000 3.154 14 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 14 L C -0.478 176.380 176.870 -0.020 0.000 1.300 14 L CA -0.485 54.337 54.840 -0.030 0.000 1.028 14 L CB 0.296 42.323 42.059 -0.053 0.000 1.412 14 L HN 0.149 nan 8.230 nan 0.000 0.564 15 K N 0.777 121.171 120.400 -0.010 0.000 2.513 15 K HA 0.340 4.659 4.320 -0.000 0.000 0.251 15 K C -0.952 175.647 176.600 -0.002 0.000 0.939 15 K CA -0.546 55.736 56.287 -0.008 0.000 0.793 15 K CB 2.268 34.763 32.500 -0.008 0.000 1.241 15 K HN 0.062 nan 8.250 nan 0.000 0.431 16 N N 2.094 120.793 118.700 -0.002 0.000 2.483 16 N HA 0.111 4.851 4.740 -0.000 0.000 0.269 16 N C -0.854 174.656 175.510 0.000 0.000 1.209 16 N CA -0.454 52.596 53.050 0.001 0.000 0.969 16 N CB 0.787 39.274 38.487 0.000 0.000 1.173 16 N HN 0.285 nan 8.380 nan 0.000 0.475 17 K N 1.573 121.974 120.400 0.001 0.000 2.237 17 K HA 0.153 4.473 4.320 -0.000 0.000 0.270 17 K C -1.688 174.912 176.600 -0.000 0.000 1.015 17 K CA -1.528 54.759 56.287 0.000 0.000 0.949 17 K CB 0.730 33.231 32.500 0.001 0.000 0.976 17 K HN 0.256 nan 8.250 nan 0.000 0.472 18 P HA -0.225 nan 4.420 nan 0.000 0.217 18 P C 0.415 177.715 177.300 -0.001 0.000 1.158 18 P CA 1.592 64.691 63.100 -0.001 0.000 0.887 18 P CB 0.215 31.914 31.700 -0.001 0.000 0.792 19 R N -1.007 119.493 120.500 -0.000 0.000 2.280 19 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 19 R C 0.655 176.955 176.300 -0.000 0.000 1.043 19 R CA 0.814 56.913 56.100 -0.000 0.000 1.006 19 R CB -0.249 30.051 30.300 0.000 0.000 0.885 19 R HN 0.275 nan 8.270 nan 0.000 0.467 20 D N 0.127 120.527 120.400 0.000 0.000 2.368 20 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 20 D C 0.229 176.528 176.300 -0.001 0.000 1.112 20 D CA -0.008 53.992 54.000 0.000 0.000 0.834 20 D CB 0.328 41.129 40.800 0.002 0.000 0.953 20 D HN 0.017 nan 8.370 nan 0.000 0.505 21 R N 1.224 121.723 120.500 -0.001 0.000 2.594 21 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 21 R C 0.389 176.688 176.300 -0.002 0.000 1.074 21 R CA 0.704 56.803 56.100 -0.002 0.000 1.105 21 R CB 0.486 30.785 30.300 -0.002 0.000 1.008 21 R HN 0.192 nan 8.270 nan 0.000 0.472 22 G N 1.730 110.528 108.800 -0.003 0.000 2.692 22 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 22 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 22 G C -0.529 174.368 174.900 -0.004 0.000 1.243 22 G CA -0.401 44.697 45.100 -0.003 0.000 0.782 22 G HN 0.725 nan 8.290 nan 0.000 0.625 23 T N 1.179 115.730 114.554 -0.004 0.000 2.770 23 T HA 0.286 4.636 4.350 -0.000 0.000 0.308 23 T C 1.062 175.757 174.700 -0.008 0.000 1.027 23 T CA 1.059 63.155 62.100 -0.006 0.000 1.144 23 T CB 0.181 69.047 68.868 -0.004 0.000 1.087 23 T HN 1.142 nan 8.240 nan 0.000 0.484 24 S N 2.288 117.980 115.700 -0.013 0.000 2.664 24 S HA 0.552 5.022 4.470 -0.000 0.000 0.304 24 S C -2.303 172.290 174.600 -0.011 0.000 1.099 24 S CA -1.267 56.924 58.200 -0.014 0.000 1.003 24 S CB 1.208 64.393 63.200 -0.024 0.000 1.092 24 S HN 0.516 nan 8.310 nan 0.000 0.525 25 P HA 0.198 nan 4.420 nan 0.000 0.265 25 P C -2.064 175.232 177.300 -0.005 0.000 1.193 25 P CA -0.887 62.210 63.100 -0.005 0.000 0.765 25 P CB 0.033 31.731 31.700 -0.003 0.000 0.823 26 P HA -0.156 nan 4.420 nan 0.000 0.217 26 P C 1.589 178.890 177.300 0.002 0.000 1.151 26 P CA 0.783 63.883 63.100 -0.000 0.000 0.828 26 P CB 0.062 31.763 31.700 0.002 0.000 0.788 27 Q N 1.196 120.995 119.800 -0.002 0.000 2.124 27 Q HA -0.286 4.054 4.340 -0.000 0.000 0.215 27 Q C 2.184 178.181 176.000 -0.004 0.000 1.015 27 Q CA 2.728 58.528 55.803 -0.006 0.000 0.890 27 Q CB -0.580 28.153 28.738 -0.007 0.000 0.966 27 Q HN 0.273 nan 8.270 nan 0.000 0.412 28 R N -0.930 119.572 120.500 0.004 0.000 2.280 28 R HA 0.121 4.461 4.340 -0.000 0.000 0.207 28 R C 1.760 178.082 176.300 0.037 0.000 1.043 28 R CA 0.944 57.056 56.100 0.018 0.000 1.006 28 R CB -0.234 30.083 30.300 0.029 0.000 0.885 28 R HN 0.245 nan 8.270 nan 0.000 0.467 29 A N 1.065 123.901 122.820 0.026 0.000 2.123 29 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 29 A C 1.814 179.443 177.584 0.074 0.000 1.152 29 A CA 0.428 52.492 52.037 0.045 0.000 0.728 29 A CB 0.294 19.306 19.000 0.021 0.000 0.814 29 A HN 0.175 nan 8.150 nan 0.000 0.464 30 V N -0.088 119.853 119.914 0.045 0.000 3.660 30 V HA 0.047 4.167 4.120 -0.000 0.000 0.276 30 V C 0.693 176.801 176.094 0.023 0.000 1.317 30 V CA 0.189 62.516 62.300 0.045 0.000 1.097 30 V CB -0.507 31.327 31.823 0.019 0.000 0.863 30 V HN 0.545 nan 8.190 nan 0.000 0.438 31 E N 2.230 122.417 120.200 -0.021 0.000 2.708 31 E HA -0.110 4.240 4.350 -0.000 0.000 0.260 31 E C 0.080 176.527 176.600 -0.255 0.000 0.937 31 E CA 0.633 56.915 56.400 -0.196 0.000 0.953 31 E CB 0.240 29.770 29.700 -0.282 0.000 0.915 31 E HN 0.333 nan 8.360 nan 0.000 0.487 32 E N 3.442 123.442 120.200 -0.334 0.000 2.175 32 E HA 0.303 4.653 4.350 -0.000 0.000 0.278 32 E C -0.794 175.567 176.600 -0.398 0.000 0.969 32 E CA -0.429 55.897 56.400 -0.124 0.000 0.796 32 E CB 0.727 30.416 29.700 -0.019 0.000 1.104 32 E HN 0.349 nan 8.360 nan 0.000 0.395 33 F N 1.211 121.295 119.950 0.223 0.000 2.540 33 F HA 0.262 4.789 4.527 -0.000 0.000 0.317 33 F C 0.570 176.480 175.800 0.184 0.000 1.104 33 F CA -1.015 56.997 58.000 0.020 0.000 0.913 33 F CB 1.563 40.335 39.000 -0.380 0.000 1.170 33 F HN 0.106 nan 8.300 nan 0.000 0.450 34 D N 1.398 121.962 120.400 0.273 0.000 2.283 34 D HA 0.133 4.773 4.640 -0.000 0.000 0.248 34 D C -0.755 175.641 176.300 0.160 0.000 1.072 34 D CA -0.310 53.804 54.000 0.190 0.000 0.929 34 D CB 0.993 41.858 40.800 0.108 0.000 1.182 34 D HN 0.403 nan 8.370 nan 0.000 0.433 35 D N 0.049 120.525 120.400 0.127 0.000 2.487 35 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 35 D C 1.481 177.810 176.300 0.048 0.000 1.154 35 D CA 0.787 54.838 54.000 0.084 0.000 0.876 35 D CB 0.694 41.531 40.800 0.061 0.000 1.161 35 D HN 0.649 nan 8.370 nan 0.000 0.478 36 G N 2.465 111.279 108.800 0.022 0.000 2.278 36 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 36 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 36 G C 0.239 175.132 174.900 -0.011 0.000 1.000 36 G CA -0.494 44.608 45.100 0.002 0.000 0.635 36 G HN 0.504 nan 8.290 nan 0.000 0.495 37 E N 1.635 121.836 120.200 0.002 0.000 2.360 37 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 37 E C -0.018 176.527 176.600 -0.091 0.000 1.022 37 E CA -0.220 56.173 56.400 -0.011 0.000 0.887 37 E CB 0.590 30.329 29.700 0.065 0.000 0.990 37 E HN 0.018 nan 8.360 nan 0.000 0.426 38 K N 2.312 122.645 120.400 -0.111 0.000 2.339 38 K HA 0.189 4.509 4.320 -0.000 0.000 0.286 38 K C -0.403 176.029 176.600 -0.281 0.000 1.050 38 K CA -0.229 55.945 56.287 -0.188 0.000 0.956 38 K CB 0.827 33.220 32.500 -0.177 0.000 0.990 38 K HN 0.351 nan 8.250 nan 0.000 0.475 39 V N 0.199 119.902 119.914 -0.351 0.000 2.686 39 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 39 V C -0.587 175.313 176.094 -0.324 0.000 1.065 39 V CA -1.154 60.904 62.300 -0.403 0.000 0.894 39 V CB 1.267 32.739 31.823 -0.586 0.000 1.004 39 V HN 0.721 nan 8.190 nan 0.000 0.424 40 H N 4.165 123.168 119.070 -0.111 0.000 2.646 40 H HA 0.631 5.187 4.556 -0.000 0.000 0.325 40 H C -0.548 174.745 175.328 -0.058 0.000 1.075 40 H CA -0.243 55.764 56.048 -0.068 0.000 1.421 40 H CB 1.284 31.036 29.762 -0.016 0.000 1.461 40 H HN 0.545 nan 8.280 nan 0.000 0.525 41 L N 3.483 124.730 121.223 0.041 0.000 2.312 41 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 41 L C -0.121 176.900 176.870 0.251 0.000 1.070 41 L CA -0.231 54.622 54.840 0.022 0.000 0.805 41 L CB 0.860 42.647 42.059 -0.453 0.000 1.174 41 L HN 0.590 nan 8.230 nan 0.000 0.434 42 K N 3.176 123.868 120.400 0.487 0.000 2.579 42 K HA 0.469 4.789 4.320 -0.000 0.000 0.257 42 K C -1.501 175.331 176.600 0.388 0.000 0.950 42 K CA -0.276 56.263 56.287 0.420 0.000 0.862 42 K CB 0.826 33.458 32.500 0.220 0.000 1.317 42 K HN 0.439 nan 8.250 nan 0.000 0.436 43 I N 2.742 123.428 120.570 0.193 0.000 2.529 43 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 43 I C 0.100 176.326 176.117 0.181 0.000 1.082 43 I CA -0.269 61.092 61.300 0.101 0.000 1.406 43 I CB 0.873 38.718 38.000 -0.258 0.000 1.405 43 I HN 0.609 nan 8.210 nan 0.000 0.548 44 D N 8.563 129.120 120.400 0.262 0.000 2.347 44 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 44 D C -1.727 174.608 176.300 0.058 0.000 1.149 44 D CA -2.086 51.947 54.000 0.055 0.000 0.850 44 D CB 1.843 42.584 40.800 -0.099 0.000 1.061 44 D HN 0.178 nan 8.370 nan 0.000 0.487 45 P HA -0.121 nan 4.420 nan 0.000 0.216 45 P C 1.175 178.480 177.300 0.009 0.000 1.150 45 P CA 1.010 64.117 63.100 0.012 0.000 0.843 45 P CB 0.413 32.115 31.700 0.004 0.000 0.787 46 S N -1.081 114.621 115.700 0.002 0.000 2.371 46 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 46 S C 0.919 175.519 174.600 0.000 0.000 1.029 46 S CA 0.644 58.842 58.200 -0.003 0.000 0.978 46 S CB -0.663 62.531 63.200 -0.011 0.000 0.833 46 S HN -0.065 nan 8.310 nan 0.000 0.466 47 V N 4.221 124.132 119.914 -0.006 0.000 2.381 47 V HA 0.130 4.250 4.120 -0.000 0.000 0.257 47 V C -1.721 174.428 176.094 0.092 0.000 1.057 47 V CA -1.110 61.193 62.300 0.004 0.000 1.013 47 V CB 0.361 32.112 31.823 -0.119 0.000 1.069 47 V HN 0.233 nan 8.190 nan 0.000 0.484 48 P HA -0.015 nan 4.420 nan 0.000 0.220 48 P C 0.426 177.766 177.300 0.067 0.000 1.152 48 P CA 0.888 64.017 63.100 0.050 0.000 0.812 48 P CB 0.292 32.006 31.700 0.022 0.000 0.792 49 N N -0.998 117.763 118.700 0.100 0.000 2.495 49 N HA 0.265 5.005 4.740 -0.000 0.000 0.294 49 N C 1.208 176.833 175.510 0.192 0.000 1.276 49 N CA 0.279 53.390 53.050 0.101 0.000 0.973 49 N CB -0.620 37.915 38.487 0.081 0.000 1.143 49 N HN 0.013 nan 8.380 nan 0.000 0.589 50 G N -0.051 108.832 108.800 0.139 0.000 2.269 50 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.277 50 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.277 50 G C 0.213 175.145 174.900 0.052 0.000 1.008 50 G CA 0.586 45.792 45.100 0.177 0.000 0.774 50 G HN 0.479 nan 8.290 nan 0.000 0.511 51 R N -1.015 119.398 120.500 -0.145 0.000 2.583 51 R HA 0.640 4.980 4.340 -0.000 0.000 0.268 51 R C 0.541 176.712 176.300 -0.214 0.000 1.101 51 R CA 0.235 56.036 56.100 -0.499 0.000 1.180 51 R CB 0.352 30.404 30.300 -0.413 0.000 1.128 51 R HN 0.436 nan 8.270 nan 0.000 0.568 52 F N -2.498 117.367 119.950 -0.143 0.000 2.654 52 F HA 0.335 4.862 4.527 -0.000 0.000 0.334 52 F C 0.010 175.866 175.800 0.094 0.000 1.078 52 F CA -1.452 56.578 58.000 0.049 0.000 0.986 52 F CB 0.369 39.444 39.000 0.124 0.000 1.362 52 F HN 0.295 nan 8.300 nan 0.000 0.498 53 H N 2.653 121.988 119.070 0.443 0.000 2.975 53 H HA 0.181 4.737 4.556 -0.000 0.000 0.303 53 H C -1.922 173.471 175.328 0.107 0.000 1.023 53 H CA -1.669 54.480 56.048 0.169 0.000 1.473 53 H CB 1.446 31.264 29.762 0.094 0.000 1.498 53 H HN 0.326 nan 8.280 nan 0.000 0.549 54 P HA -0.235 nan 4.420 nan 0.000 0.219 54 P C 1.338 178.701 177.300 0.106 0.000 1.151 54 P CA 1.728 64.819 63.100 -0.015 0.000 0.850 54 P CB 0.121 31.722 31.700 -0.164 0.000 0.784 55 R N -2.044 118.510 120.500 0.091 0.000 2.152 55 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 55 R C 1.592 177.753 176.300 -0.232 0.000 1.117 55 R CA 1.099 57.067 56.100 -0.220 0.000 0.981 55 R CB -0.611 29.325 30.300 -0.608 0.000 0.870 55 R HN 0.280 nan 8.270 nan 0.000 0.451 56 F N 0.607 120.696 119.950 0.232 0.000 2.789 56 F HA 0.091 4.618 4.527 0.000 0.000 0.300 56 F C 0.445 176.288 175.800 0.072 0.000 1.132 56 F CA -0.797 57.239 58.000 0.060 0.000 1.404 56 F CB -0.470 38.464 39.000 -0.111 0.000 1.114 56 F HN -0.208 nan 8.300 nan 0.000 0.584 57 D N 0.289 120.941 120.400 0.420 0.000 2.581 57 D HA 0.321 4.961 4.640 -0.000 0.000 0.238 57 D C 1.262 177.674 176.300 0.187 0.000 1.145 57 D CA 1.801 56.026 54.000 0.373 0.000 0.866 57 D CB 0.284 41.247 40.800 0.271 0.000 1.151 57 D HN 0.441 nan 8.370 nan 0.000 0.500 58 G N 2.573 111.460 108.800 0.146 0.000 2.278 58 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.210 58 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.210 58 G C 0.407 175.351 174.900 0.073 0.000 1.000 58 G CA -0.447 44.708 45.100 0.091 0.000 0.635 58 G HN 0.491 nan 8.290 nan 0.000 0.495 59 Q N 0.841 120.669 119.800 0.047 0.000 2.524 59 Q HA 0.493 4.833 4.340 -0.000 0.000 0.246 59 Q C -0.317 175.681 176.000 -0.003 0.000 1.063 59 Q CA 0.917 56.722 55.803 0.005 0.000 0.945 59 Q CB 0.725 29.430 28.738 -0.055 0.000 1.292 59 Q HN 0.295 nan 8.270 nan 0.000 0.518 60 T N 0.964 115.500 114.554 -0.030 0.000 2.906 60 T HA 0.532 4.882 4.350 -0.000 0.000 0.302 60 T C -0.047 174.573 174.700 -0.133 0.000 1.002 60 T CA -0.571 61.482 62.100 -0.079 0.000 0.988 60 T CB 1.319 70.167 68.868 -0.035 0.000 0.972 60 T HN 0.643 nan 8.240 nan 0.000 0.447 61 G N 1.304 109.994 108.800 -0.184 0.000 2.671 61 G HA2 0.651 4.611 3.960 -0.000 0.000 0.275 61 G HA3 0.651 4.611 3.960 -0.000 0.000 0.275 61 G C -0.823 173.974 174.900 -0.172 0.000 1.368 61 G CA -0.633 44.360 45.100 -0.178 0.000 1.044 61 G HN 0.537 nan 8.290 nan 0.000 0.543 62 T N 0.598 115.065 114.554 -0.146 0.000 2.892 62 T HA 0.377 4.727 4.350 -0.000 0.000 0.311 62 T C 0.025 174.663 174.700 -0.105 0.000 1.033 62 T CA -0.235 61.795 62.100 -0.118 0.000 0.991 62 T CB 1.272 70.091 68.868 -0.082 0.000 0.981 62 T HN 0.347 nan 8.240 nan 0.000 0.457 63 V N 4.094 123.935 119.914 -0.121 0.000 2.720 63 V HA 0.075 4.195 4.120 -0.000 0.000 0.307 63 V C 0.557 176.655 176.094 0.007 0.000 1.071 63 V CA 0.564 62.827 62.300 -0.061 0.000 1.199 63 V CB 0.268 32.065 31.823 -0.044 0.000 0.900 63 V HN 0.789 nan 8.190 nan 0.000 0.494 64 E N 3.868 124.088 120.200 0.033 0.000 3.074 64 E HA 0.457 4.807 4.350 -0.000 0.000 0.287 64 E C 0.225 176.852 176.600 0.044 0.000 1.194 64 E CA 0.398 56.816 56.400 0.030 0.000 0.836 64 E CB 1.308 31.006 29.700 -0.003 0.000 1.468 64 E HN 1.068 nan 8.360 nan 0.000 0.383 65 G N 2.581 111.425 108.800 0.073 0.000 2.756 65 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.678 65 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.678 65 G C -0.549 174.382 174.900 0.053 0.000 1.349 65 G CA -0.293 44.836 45.100 0.048 0.000 0.847 65 G HN 0.401 nan 8.290 nan 0.000 0.548 66 K N -1.262 119.124 120.400 -0.024 0.000 2.509 66 K HA 0.807 5.127 4.320 -0.000 0.000 0.266 66 K C -0.684 175.876 176.600 -0.067 0.000 0.987 66 K CA -1.072 55.161 56.287 -0.090 0.000 0.868 66 K CB 2.198 34.495 32.500 -0.337 0.000 1.421 66 K HN 0.698 nan 8.250 nan 0.000 0.444 67 Q N 0.704 120.471 119.800 -0.056 0.000 2.337 67 Q HA 0.412 4.752 4.340 -0.000 0.000 0.264 67 Q C -0.085 175.895 176.000 -0.034 0.000 1.007 67 Q CA 0.341 56.125 55.803 -0.031 0.000 0.727 67 Q CB 1.305 30.040 28.738 -0.005 0.000 1.256 67 Q HN 0.988 nan 8.270 nan 0.000 0.467 68 G N 3.391 112.167 108.800 -0.040 0.000 2.527 68 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.262 68 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.262 68 G C 0.177 175.041 174.900 -0.060 0.000 1.153 68 G CA 0.250 45.331 45.100 -0.032 0.000 0.954 68 G HN 0.650 nan 8.290 nan 0.000 0.552 69 D N 1.633 122.009 120.400 -0.041 0.000 2.355 69 D HA 0.421 5.061 4.640 -0.000 0.000 0.206 69 D C 1.625 177.875 176.300 -0.084 0.000 1.010 69 D CA 0.988 54.951 54.000 -0.061 0.000 0.875 69 D CB 0.021 40.819 40.800 -0.003 0.000 0.966 69 D HN 0.839 nan 8.370 nan 0.000 0.512 70 A N 0.509 123.318 122.820 -0.019 0.000 2.462 70 A HA 0.226 4.546 4.320 -0.000 0.000 0.243 70 A C -0.514 177.077 177.584 0.012 0.000 1.076 70 A CA 0.001 52.072 52.037 0.057 0.000 0.773 70 A CB -0.014 19.037 19.000 0.086 0.000 1.010 70 A HN 0.009 nan 8.150 nan 0.000 0.493 71 Y N 0.753 121.095 120.300 0.069 0.000 2.316 71 Y HA 0.366 4.916 4.550 -0.000 0.000 0.324 71 Y C 0.820 176.723 175.900 0.004 0.000 1.267 71 Y CA 0.284 58.408 58.100 0.040 0.000 1.311 71 Y CB 1.243 39.721 38.460 0.031 0.000 1.267 71 Y HN 0.527 nan 8.280 nan 0.000 0.516 72 K N 1.999 122.495 120.400 0.160 0.000 2.367 72 K HA 0.526 4.846 4.320 -0.000 0.000 0.263 72 K C -1.574 175.042 176.600 0.027 0.000 1.000 72 K CA -0.527 55.794 56.287 0.058 0.000 0.891 72 K CB 1.410 33.926 32.500 0.028 0.000 1.117 72 K HN 0.320 nan 8.250 nan 0.000 0.443 73 V N 2.905 122.796 119.914 -0.039 0.000 2.459 73 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 73 V C -0.446 175.570 176.094 -0.130 0.000 1.029 73 V CA -0.989 61.249 62.300 -0.103 0.000 0.874 73 V CB 1.779 33.498 31.823 -0.173 0.000 0.985 73 V HN 0.646 nan 8.190 nan 0.000 0.438 74 D N 4.739 125.068 120.400 -0.118 0.000 2.232 74 D HA 0.630 5.270 4.640 -0.000 0.000 0.242 74 D C -0.144 176.068 176.300 -0.148 0.000 1.093 74 D CA 0.135 54.062 54.000 -0.122 0.000 0.845 74 D CB 1.910 42.659 40.800 -0.085 0.000 1.124 74 D HN 0.608 nan 8.370 nan 0.000 0.467 75 I N -1.991 118.472 120.570 -0.179 0.000 3.145 75 I HA 0.663 4.833 4.170 -0.000 0.000 0.313 75 I C -1.137 174.895 176.117 -0.141 0.000 1.122 75 I CA -1.120 60.075 61.300 -0.175 0.000 0.987 75 I CB 2.158 40.010 38.000 -0.246 0.000 1.236 75 I HN -0.056 nan 8.210 nan 0.000 0.453 76 V N 2.217 122.071 119.914 -0.100 0.000 2.376 76 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 76 V C -1.013 175.062 176.094 -0.032 0.000 1.015 76 V CA -0.191 62.072 62.300 -0.063 0.000 0.834 76 V CB 1.120 32.917 31.823 -0.043 0.000 1.001 76 V HN 0.741 nan 8.190 nan 0.000 0.428 77 D N 4.167 124.559 120.400 -0.014 0.000 2.380 77 D HA 0.515 5.155 4.640 -0.000 0.000 0.230 77 D C 0.963 177.284 176.300 0.035 0.000 1.154 77 D CA 1.503 55.533 54.000 0.050 0.000 0.859 77 D CB 1.169 42.033 40.800 0.107 0.000 1.045 77 D HN 0.780 nan 8.370 nan 0.000 0.495 78 G N 3.941 112.759 108.800 0.031 0.000 2.601 78 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.306 78 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.306 78 G C 0.915 175.819 174.900 0.007 0.000 1.172 78 G CA 0.395 45.506 45.100 0.018 0.000 0.966 78 G HN 0.862 nan 8.290 nan 0.000 0.542 79 G N 0.396 109.199 108.800 0.004 0.000 3.192 79 G HA2 0.468 4.428 3.960 -0.000 0.000 0.239 79 G HA3 0.468 4.428 3.960 -0.000 0.000 0.239 79 G C 0.512 175.408 174.900 -0.007 0.000 1.084 79 G CA 1.105 46.204 45.100 -0.003 0.000 0.784 79 G HN 0.688 nan 8.290 nan 0.000 0.540 80 K N 1.288 121.685 120.400 -0.005 0.000 2.201 80 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 80 K C -0.524 176.058 176.600 -0.029 0.000 1.027 80 K CA -0.455 55.825 56.287 -0.012 0.000 0.909 80 K CB 1.122 33.620 32.500 -0.003 0.000 1.062 80 K HN 0.077 nan 8.250 nan 0.000 0.465 81 E N 3.065 123.243 120.200 -0.036 0.000 2.354 81 E HA 0.115 4.465 4.350 -0.000 0.000 0.269 81 E C -1.114 175.442 176.600 -0.074 0.000 1.036 81 E CA 0.197 56.565 56.400 -0.055 0.000 0.876 81 E CB 0.779 30.452 29.700 -0.045 0.000 1.009 81 E HN 0.361 nan 8.360 nan 0.000 0.416 82 K N 1.663 121.994 120.400 -0.114 0.000 2.546 82 K HA 0.293 4.612 4.320 -0.000 0.000 0.264 82 K C -1.498 174.994 176.600 -0.180 0.000 0.937 82 K CA -0.743 55.452 56.287 -0.152 0.000 0.833 82 K CB 2.263 34.629 32.500 -0.222 0.000 1.378 82 K HN 0.337 nan 8.250 nan 0.000 0.432 83 T N 2.570 117.034 114.554 -0.150 0.000 2.749 83 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 83 T C -0.115 174.495 174.700 -0.150 0.000 0.970 83 T CA -0.444 61.579 62.100 -0.128 0.000 0.980 83 T CB 0.283 69.106 68.868 -0.075 0.000 0.924 83 T HN 0.303 nan 8.240 nan 0.000 0.456 84 I N 3.938 124.408 120.570 -0.165 0.000 2.406 84 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 84 I C -0.294 175.800 176.117 -0.038 0.000 0.999 84 I CA -1.061 60.152 61.300 -0.146 0.000 1.124 84 I CB 1.720 39.547 38.000 -0.289 0.000 1.289 84 I HN 0.381 nan 8.210 nan 0.000 0.441 85 I N 7.371 127.958 120.570 0.027 0.000 2.294 85 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 85 I C -0.090 176.106 176.117 0.132 0.000 1.098 85 I CA 0.002 61.346 61.300 0.074 0.000 1.277 85 I CB 0.568 38.609 38.000 0.067 0.000 1.434 85 I HN 0.225 nan 8.210 nan 0.000 0.498 86 V N 6.709 126.720 119.914 0.160 0.000 2.888 86 V HA 0.552 4.672 4.120 -0.000 0.000 0.309 86 V C 0.218 176.485 176.094 0.288 0.000 1.114 86 V CA -0.390 62.054 62.300 0.240 0.000 0.940 86 V CB 2.550 34.543 31.823 0.283 0.000 1.021 86 V HN 0.862 nan 8.190 nan 0.000 0.426 87 T N 3.566 118.323 114.554 0.338 0.000 2.868 87 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 87 T C 1.356 176.270 174.700 0.357 0.000 1.028 87 T CA 0.197 62.514 62.100 0.362 0.000 1.059 87 T CB 1.517 70.568 68.868 0.305 0.000 0.991 87 T HN 1.468 nan 8.240 nan 0.000 0.531 88 A N 1.342 124.391 122.820 0.381 0.000 2.024 88 A HA 0.149 4.469 4.320 -0.000 0.000 0.220 88 A C 2.631 180.344 177.584 0.215 0.000 1.164 88 A CA 1.728 53.981 52.037 0.362 0.000 0.643 88 A CB -1.533 17.717 19.000 0.417 0.000 0.806 88 A HN 1.295 nan 8.150 nan 0.000 0.451 89 A N -1.011 121.870 122.820 0.102 0.000 1.986 89 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 89 A C 1.730 179.195 177.584 -0.198 0.000 1.171 89 A CA 1.585 53.559 52.037 -0.106 0.000 0.640 89 A CB -0.752 18.086 19.000 -0.269 0.000 0.811 89 A HN 0.714 nan 8.150 nan 0.000 0.451 90 H N -1.739 117.417 119.070 0.143 0.000 2.505 90 H HA 0.459 5.015 4.556 -0.000 0.000 0.286 90 H C -0.129 175.311 175.328 0.187 0.000 1.072 90 H CA -0.065 56.088 56.048 0.175 0.000 1.141 90 H CB -0.016 29.885 29.762 0.231 0.000 1.550 90 H HN 0.330 nan 8.280 nan 0.000 0.547 91 L N 0.705 122.042 121.223 0.190 0.000 2.256 91 L HA 0.610 4.950 4.340 -0.000 0.000 0.261 91 L C -0.055 176.882 176.870 0.111 0.000 1.022 91 L CA -1.122 53.746 54.840 0.046 0.000 0.828 91 L CB 1.702 43.597 42.059 -0.273 0.000 1.374 91 L HN -0.089 nan 8.230 nan 0.000 0.436 92 R N 0.772 121.309 120.500 0.062 0.000 2.561 92 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 92 R C -1.312 175.078 176.300 0.149 0.000 1.091 92 R CA -0.870 55.342 56.100 0.187 0.000 0.927 92 R CB 1.988 32.411 30.300 0.206 0.000 1.240 92 R HN 0.570 nan 8.270 nan 0.000 0.449 93 R N 1.729 122.378 120.500 0.248 0.000 2.489 93 R HA 0.016 4.356 4.340 -0.000 0.000 0.287 93 R C 0.403 176.749 176.300 0.076 0.000 1.053 93 R CA 0.106 56.307 56.100 0.169 0.000 1.036 93 R CB 0.747 31.154 30.300 0.178 0.000 0.966 93 R HN 0.509 nan 8.270 nan 0.000 0.432 94 Q N 2.750 122.488 119.800 -0.104 0.000 2.340 94 Q HA 0.049 4.389 4.340 -0.000 0.000 0.249 94 Q C -0.645 175.379 176.000 0.040 0.000 0.957 94 Q CA -0.088 55.639 55.803 -0.127 0.000 0.882 94 Q CB 0.782 29.260 28.738 -0.434 0.000 1.235 94 Q HN 0.547 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.276 120.200 0.127 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.449 56.400 0.081 0.000 0.976 95 E CB 0.000 29.725 29.700 0.042 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440