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 1w5y_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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.889 120.703 119.800 0.024 0.000 2.322 2 Q HA 0.677 5.026 4.340 0.014 0.000 0.265 2 Q C -1.153 174.867 176.000 0.033 0.000 0.985 2 Q CA -0.681 55.138 55.803 0.026 0.000 0.849 2 Q CB 1.109 29.867 28.738 0.033 0.000 1.274 2 Q HN 0.406 nan 8.270 nan 0.000 0.449 3 I N 3.831 124.417 120.570 0.026 0.000 2.389 3 I HA 0.287 4.466 4.170 0.014 0.000 0.288 3 I C 0.376 176.511 176.117 0.030 0.000 0.999 3 I CA -0.752 60.566 61.300 0.030 0.000 1.129 3 I CB 1.908 39.916 38.000 0.013 0.000 1.288 3 I HN 0.698 nan 8.210 nan 0.000 0.444 4 T N 3.505 118.097 114.554 0.064 0.000 2.847 4 T HA 0.510 4.869 4.350 0.014 0.000 0.279 4 T C 0.388 175.065 174.700 -0.038 0.000 0.984 4 T CA -0.623 61.504 62.100 0.045 0.000 0.988 4 T CB 1.328 70.344 68.868 0.247 0.000 1.040 4 T HN 0.478 nan 8.240 nan 0.000 0.528 5 L N -0.185 120.892 121.223 -0.244 0.000 3.017 5 L HA 0.337 4.685 4.340 0.014 0.000 0.255 5 L C 0.895 177.593 176.870 -0.286 0.000 1.247 5 L CA -0.590 54.105 54.840 -0.241 0.000 1.038 5 L CB -0.259 41.646 42.059 -0.257 0.000 1.380 5 L HN 0.756 nan 8.230 nan 0.000 0.548 6 W N 1.094 122.392 121.300 -0.005 0.000 2.425 6 W HA -0.062 4.607 4.660 0.014 0.000 0.277 6 W C 1.430 177.945 176.519 -0.007 0.000 1.231 6 W CA 0.227 57.568 57.345 -0.006 0.000 1.248 6 W CB 0.091 29.549 29.460 -0.004 0.000 1.117 6 W HN 0.297 nan 8.180 nan 0.000 0.568 7 Q N -0.452 119.444 119.800 0.160 0.000 2.496 7 Q HA 0.489 4.837 4.340 0.014 0.000 0.286 7 Q C -0.348 175.674 176.000 0.037 0.000 1.103 7 Q CA -1.136 54.723 55.803 0.092 0.000 0.813 7 Q CB 1.060 29.854 28.738 0.095 0.000 1.444 7 Q HN -0.074 nan 8.270 nan 0.000 0.443 8 R N 1.401 121.914 120.500 0.022 0.000 2.570 8 R HA 0.115 4.463 4.340 0.014 0.000 0.277 8 R C -1.866 174.437 176.300 0.006 0.000 1.039 8 R CA -1.032 55.070 56.100 0.004 0.000 1.065 8 R CB 0.079 30.380 30.300 0.002 0.000 0.964 8 R HN 0.471 nan 8.270 nan 0.000 0.428 9 P HA 0.049 nan 4.420 nan 0.000 0.237 9 P C -0.700 176.599 177.300 -0.002 0.000 1.788 9 P CA 0.252 63.350 63.100 -0.003 0.000 1.061 9 P CB 0.056 31.747 31.700 -0.014 0.000 1.967 10 L N 2.770 123.995 121.223 0.004 0.000 2.334 10 L HA 0.519 4.867 4.340 0.014 0.000 0.277 10 L C 0.948 177.822 176.870 0.006 0.000 1.075 10 L CA -0.788 54.054 54.840 0.003 0.000 0.804 10 L CB 1.502 43.564 42.059 0.005 0.000 1.174 10 L HN 0.104 nan 8.230 nan 0.000 0.438 11 V N -0.873 119.043 119.914 0.004 0.000 3.160 11 V HA 0.620 4.749 4.120 0.014 0.000 0.310 11 V C -0.263 175.835 176.094 0.007 0.000 1.181 11 V CA -0.657 61.647 62.300 0.007 0.000 1.047 11 V CB 1.981 33.807 31.823 0.005 0.000 1.068 11 V HN 0.635 nan 8.190 nan 0.000 0.441 12 T N 3.418 117.979 114.554 0.012 0.000 2.837 12 T HA 0.738 5.096 4.350 0.014 0.000 0.285 12 T C -0.093 174.614 174.700 0.013 0.000 0.984 12 T CA -0.025 62.081 62.100 0.010 0.000 1.049 12 T CB 0.690 69.565 68.868 0.012 0.000 0.947 12 T HN 0.930 nan 8.240 nan 0.000 0.472 13 I N -0.237 120.338 120.570 0.008 0.000 2.846 13 I HA 0.762 4.940 4.170 0.014 0.000 0.307 13 I C -0.679 175.441 176.117 0.004 0.000 1.053 13 I CA -1.254 60.052 61.300 0.009 0.000 1.050 13 I CB 2.235 40.237 38.000 0.004 0.000 1.239 13 I HN 0.361 nan 8.210 nan 0.000 0.439 14 K N 4.926 125.329 120.400 0.005 0.000 2.413 14 K HA 0.685 5.014 4.320 0.014 0.000 0.257 14 K C -1.893 174.704 176.600 -0.005 0.000 0.946 14 K CA -0.659 55.628 56.287 -0.000 0.000 0.823 14 K CB 2.176 34.678 32.500 0.003 0.000 1.109 14 K HN 0.836 nan 8.250 nan 0.000 0.427 15 I N 2.638 123.200 120.570 -0.014 0.000 2.644 15 I HA 0.349 4.528 4.170 0.014 0.000 0.291 15 I C 0.192 176.291 176.117 -0.030 0.000 1.180 15 I CA 0.042 61.328 61.300 -0.022 0.000 1.040 15 I CB 1.803 39.784 38.000 -0.030 0.000 1.255 15 I HN 0.882 nan 8.210 nan 0.000 0.422 16 G N 4.740 113.521 108.800 -0.031 0.000 2.273 16 G HA2 -0.135 3.833 3.960 0.014 0.000 0.280 16 G HA3 -0.135 3.833 3.960 0.014 0.000 0.280 16 G C 1.023 175.908 174.900 -0.024 0.000 1.047 16 G CA 0.476 45.556 45.100 -0.033 0.000 0.869 16 G HN 2.083 nan 8.290 nan 0.000 0.502 17 G N -1.972 106.818 108.800 -0.017 0.000 2.175 17 G HA2 -0.284 3.685 3.960 0.014 0.000 0.265 17 G HA3 -0.284 3.685 3.960 0.014 0.000 0.265 17 G C 0.280 175.172 174.900 -0.012 0.000 0.979 17 G CA 1.348 46.441 45.100 -0.012 0.000 0.663 17 G HN 1.190 nan 8.290 nan 0.000 0.533 18 Q N -0.722 119.069 119.800 -0.016 0.000 2.306 18 Q HA 0.702 5.050 4.340 0.014 0.000 0.265 18 Q C 0.064 176.057 176.000 -0.012 0.000 1.022 18 Q CA -0.833 54.961 55.803 -0.015 0.000 0.853 18 Q CB 1.928 30.654 28.738 -0.020 0.000 1.327 18 Q HN 0.302 nan 8.270 nan 0.000 0.449 19 L N 2.217 123.435 121.223 -0.009 0.000 2.312 19 L HA 0.505 4.854 4.340 0.014 0.000 0.281 19 L C -0.173 176.693 176.870 -0.008 0.000 1.070 19 L CA -0.193 54.643 54.840 -0.006 0.000 0.805 19 L CB 0.735 42.792 42.059 -0.003 0.000 1.174 19 L HN 0.454 nan 8.230 nan 0.000 0.434 20 K N 2.209 122.605 120.400 -0.007 0.000 2.509 20 K HA 0.484 4.812 4.320 0.014 0.000 0.266 20 K C -1.257 175.340 176.600 -0.005 0.000 0.987 20 K CA -0.938 55.344 56.287 -0.008 0.000 0.868 20 K CB 2.624 35.116 32.500 -0.013 0.000 1.421 20 K HN 0.447 nan 8.250 nan 0.000 0.444 21 E N 0.624 120.821 120.200 -0.005 0.000 2.191 21 E HA 0.596 4.954 4.350 0.014 0.000 0.278 21 E C -1.222 175.375 176.600 -0.005 0.000 0.972 21 E CA -0.681 55.717 56.400 -0.003 0.000 0.804 21 E CB 1.988 31.687 29.700 -0.002 0.000 1.110 21 E HN 0.592 nan 8.360 nan 0.000 0.394 22 A N 2.571 125.388 122.820 -0.004 0.000 2.556 22 A HA 0.559 4.887 4.320 0.014 0.000 0.294 22 A C -1.682 175.898 177.584 -0.007 0.000 1.091 22 A CA -0.706 51.327 52.037 -0.007 0.000 0.704 22 A CB 1.268 20.264 19.000 -0.007 0.000 1.300 22 A HN 0.463 nan 8.150 nan 0.000 0.406 23 L N 1.069 122.286 121.223 -0.009 0.000 2.289 23 L HA 0.569 4.917 4.340 0.014 0.000 0.285 23 L C -0.792 176.070 176.870 -0.014 0.000 1.049 23 L CA -0.306 54.527 54.840 -0.011 0.000 0.804 23 L CB 0.911 42.962 42.059 -0.013 0.000 1.195 23 L HN 0.584 nan 8.230 nan 0.000 0.428 24 L N 4.944 126.157 121.223 -0.016 0.000 2.342 24 L HA 0.274 4.622 4.340 0.014 0.000 0.285 24 L C -0.536 176.321 176.870 -0.021 0.000 1.095 24 L CA -0.071 54.757 54.840 -0.019 0.000 0.843 24 L CB 0.299 42.344 42.059 -0.023 0.000 1.201 24 L HN 0.592 nan 8.230 nan 0.000 0.445 25 D N 2.003 122.391 120.400 -0.020 0.000 2.461 25 D HA 0.104 4.752 4.640 0.014 0.000 0.240 25 D C 1.237 177.525 176.300 -0.019 0.000 1.094 25 D CA -0.371 53.616 54.000 -0.021 0.000 0.868 25 D CB 1.481 42.268 40.800 -0.021 0.000 1.062 25 D HN 0.564 nan 8.370 nan 0.000 0.530 26 T N -0.226 114.317 114.554 -0.019 0.000 3.007 26 T HA 0.000 4.359 4.350 0.014 0.000 0.270 26 T C 1.701 176.392 174.700 -0.015 0.000 1.107 26 T CA 0.726 62.817 62.100 -0.015 0.000 1.118 26 T CB 0.063 68.925 68.868 -0.010 0.000 0.889 26 T HN 0.299 nan 8.240 nan 0.000 0.506 27 G N 0.672 109.459 108.800 -0.021 0.000 2.880 27 G HA2 0.479 4.448 3.960 0.014 0.000 0.209 27 G HA3 0.479 4.448 3.960 0.014 0.000 0.209 27 G C 0.493 175.378 174.900 -0.024 0.000 1.157 27 G CA 0.042 45.128 45.100 -0.024 0.000 0.779 27 G HN 0.814 nan 8.290 nan 0.000 0.539 28 A N 0.535 123.342 122.820 -0.021 0.000 2.260 28 A HA 0.517 4.845 4.320 0.014 0.000 0.308 28 A C 0.722 178.300 177.584 -0.011 0.000 1.254 28 A CA -0.469 51.556 52.037 -0.019 0.000 0.874 28 A CB 0.770 19.760 19.000 -0.018 0.000 1.153 28 A HN 0.058 nan 8.150 nan 0.000 0.527 29 D N 1.021 121.416 120.400 -0.008 0.000 2.144 29 D HA -0.049 4.600 4.640 0.014 0.000 0.200 29 D C 0.086 176.390 176.300 0.006 0.000 0.978 29 D CA 1.482 55.483 54.000 0.001 0.000 0.833 29 D CB 0.278 41.081 40.800 0.005 0.000 0.961 29 D HN 0.633 nan 8.370 nan 0.000 0.470 30 D N -0.559 119.846 120.400 0.007 0.000 2.525 30 D HA 0.275 4.924 4.640 0.014 0.000 0.249 30 D C -0.349 175.958 176.300 0.011 0.000 1.072 30 D CA -0.339 53.670 54.000 0.015 0.000 1.067 30 D CB 1.449 42.264 40.800 0.024 0.000 1.282 30 D HN -0.270 nan 8.370 nan 0.000 0.587 31 T N 0.553 115.117 114.554 0.018 0.000 2.771 31 T HA 0.485 4.844 4.350 0.014 0.000 0.281 31 T C -0.283 174.429 174.700 0.020 0.000 0.982 31 T CA -0.487 61.622 62.100 0.014 0.000 0.978 31 T CB 0.982 69.860 68.868 0.016 0.000 0.930 31 T HN 0.039 nan 8.240 nan 0.000 0.447 32 V N 5.256 125.176 119.914 0.010 0.000 2.638 32 V HA 0.559 4.687 4.120 0.014 0.000 0.306 32 V C -0.476 175.618 176.094 -0.000 0.000 1.052 32 V CA -0.876 61.431 62.300 0.010 0.000 0.885 32 V CB 1.750 33.577 31.823 0.006 0.000 0.999 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 2.518 123.739 121.223 -0.004 0.000 2.319 33 L HA 0.617 4.965 4.340 0.014 0.000 0.267 33 L C 0.280 177.136 176.870 -0.022 0.000 1.011 33 L CA -0.863 53.967 54.840 -0.016 0.000 0.818 33 L CB 2.087 44.130 42.059 -0.025 0.000 1.316 33 L HN 0.579 nan 8.230 nan 0.000 0.432 34 E N 0.461 120.646 120.200 -0.025 0.000 2.422 34 E HA -0.010 4.348 4.350 0.014 0.000 0.260 34 E C -0.431 176.146 176.600 -0.039 0.000 1.108 34 E CA -0.263 56.120 56.400 -0.028 0.000 0.943 34 E CB 0.463 30.148 29.700 -0.025 0.000 0.961 34 E HN 0.338 nan 8.360 nan 0.000 0.443 35 E N 2.416 122.591 120.200 -0.040 0.000 2.765 35 E HA -0.077 4.282 4.350 0.014 0.000 0.256 35 E C -0.670 175.897 176.600 -0.056 0.000 0.935 35 E CA 0.989 57.358 56.400 -0.051 0.000 0.954 35 E CB 0.001 29.674 29.700 -0.045 0.000 0.908 35 E HN 0.455 nan 8.360 nan 0.000 0.500 36 M N 1.231 120.786 119.600 -0.075 0.000 2.949 36 M HA 0.390 4.879 4.480 0.014 0.000 0.270 36 M C -1.089 175.143 176.300 -0.114 0.000 1.221 36 M CA -0.970 54.279 55.300 -0.084 0.000 0.818 36 M CB 1.518 34.065 32.600 -0.088 0.000 1.635 36 M HN 0.187 nan 8.290 nan 0.000 0.492 37 S N 0.899 116.532 115.700 -0.111 0.000 2.442 37 S HA 0.813 5.291 4.470 0.014 0.000 0.297 37 S C -1.128 173.354 174.600 -0.197 0.000 1.131 37 S CA -0.645 57.481 58.200 -0.122 0.000 1.092 37 S CB 0.380 63.543 63.200 -0.061 0.000 0.998 37 S HN 0.589 nan 8.310 nan 0.000 0.478 38 L N 5.452 126.476 121.223 -0.332 0.000 2.333 38 L HA 0.659 5.007 4.340 0.014 0.000 0.263 38 L C -1.953 174.793 176.870 -0.206 0.000 1.014 38 L CA -2.191 52.389 54.840 -0.435 0.000 0.820 38 L CB 2.265 43.719 42.059 -1.008 0.000 1.352 38 L HN 0.536 nan 8.230 nan 0.000 0.421 39 P HA 0.418 nan 4.420 nan 0.000 0.276 39 P C -0.088 177.334 177.300 0.203 0.000 1.244 39 P CA 0.183 63.322 63.100 0.064 0.000 0.801 39 P CB 1.448 33.169 31.700 0.035 0.000 1.006 40 G N 1.220 110.139 108.800 0.198 0.000 2.728 40 G HA2 -0.153 3.816 3.960 0.014 0.000 0.294 40 G HA3 -0.153 3.816 3.960 0.014 0.000 0.294 40 G C -0.739 174.318 174.900 0.262 0.000 1.342 40 G CA -0.769 44.456 45.100 0.209 0.000 0.866 40 G HN 0.744 nan 8.290 nan 0.000 0.534 41 R N -0.278 120.310 120.500 0.146 0.000 2.528 41 R HA 0.607 4.956 4.340 0.014 0.000 0.271 41 R C 0.415 176.707 176.300 -0.012 0.000 1.056 41 R CA -0.034 56.094 56.100 0.047 0.000 1.117 41 R CB 0.912 31.176 30.300 -0.060 0.000 1.085 41 R HN 0.726 nan 8.270 nan 0.000 0.530 42 W N 0.547 121.678 121.300 -0.282 0.000 2.902 42 W HA 0.596 5.260 4.660 0.006 0.000 0.346 42 W C -1.198 175.168 176.519 -0.254 0.000 1.139 42 W CA -1.033 56.020 57.345 -0.487 0.000 1.139 42 W CB 0.671 29.601 29.460 -0.883 0.000 1.439 42 W HN 0.308 nan 8.180 nan 0.000 0.558 43 K N 1.731 122.138 120.400 0.011 0.000 2.340 43 K HA 0.495 4.823 4.320 0.014 0.000 0.244 43 K C -2.484 174.235 176.600 0.199 0.000 0.973 43 K CA -1.728 54.527 56.287 -0.054 0.000 0.828 43 K CB 2.784 35.258 32.500 -0.043 0.000 1.226 43 K HN 0.099 nan 8.250 nan 0.000 0.437 44 P HA 0.245 nan 4.420 nan 0.000 0.282 44 P C -1.456 175.922 177.300 0.130 0.000 1.249 44 P CA -0.376 62.861 63.100 0.227 0.000 0.806 44 P CB 1.304 33.095 31.700 0.152 0.000 0.984 45 K N 2.055 122.532 120.400 0.129 0.000 2.546 45 K HA 0.533 4.861 4.320 0.014 0.000 0.264 45 K C -1.180 175.478 176.600 0.097 0.000 0.937 45 K CA -0.715 55.628 56.287 0.093 0.000 0.833 45 K CB 1.633 34.183 32.500 0.084 0.000 1.378 45 K HN 0.347 nan 8.250 nan 0.000 0.432 46 M N 5.215 124.877 119.600 0.104 0.000 2.311 46 M HA 0.448 4.937 4.480 0.014 0.000 0.325 46 M C -0.476 175.954 176.300 0.216 0.000 1.061 46 M CA -0.730 54.661 55.300 0.152 0.000 0.957 46 M CB 1.074 33.741 32.600 0.112 0.000 1.646 46 M HN 0.582 nan 8.290 nan 0.000 0.434 47 I N -0.312 120.393 120.570 0.224 0.000 2.545 47 I HA 0.926 5.105 4.170 0.014 0.000 0.292 47 I C -0.014 176.110 176.117 0.012 0.000 1.040 47 I CA -0.851 60.532 61.300 0.139 0.000 1.068 47 I CB 2.204 40.232 38.000 0.047 0.000 1.251 47 I HN 0.657 nan 8.210 nan 0.000 0.424 48 G N 3.042 111.651 108.800 -0.318 0.000 2.379 48 G HA2 0.700 4.668 3.960 0.014 0.000 0.327 48 G HA3 0.700 4.668 3.960 0.014 0.000 0.327 48 G C -0.421 174.161 174.900 -0.529 0.000 1.145 48 G CA -0.583 43.873 45.100 -1.074 0.000 0.905 48 G HN 1.040 nan 8.290 nan 0.000 0.466 49 G N 0.367 108.908 108.800 -0.432 0.000 3.209 49 G HA2 0.422 4.391 3.960 0.014 0.000 0.236 49 G HA3 0.422 4.391 3.960 0.014 0.000 0.236 49 G C 0.935 175.715 174.900 -0.200 0.000 1.329 49 G CA -0.705 44.254 45.100 -0.235 0.000 1.015 49 G HN 0.575 nan 8.290 nan 0.000 0.571 50 I N -0.031 120.465 120.570 -0.123 0.000 2.335 50 I HA -0.083 4.095 4.170 0.014 0.000 0.251 50 I C 2.130 178.202 176.117 -0.076 0.000 1.129 50 I CA 1.747 62.994 61.300 -0.088 0.000 1.402 50 I CB 0.144 38.108 38.000 -0.061 0.000 1.069 50 I HN 0.485 nan 8.210 nan 0.000 0.424 51 G N -0.428 108.327 108.800 -0.076 0.000 3.277 51 G HA2 0.508 4.476 3.960 0.014 0.000 0.243 51 G HA3 0.508 4.476 3.960 0.014 0.000 0.243 51 G C 0.381 175.261 174.900 -0.034 0.000 1.107 51 G CA 0.426 45.499 45.100 -0.044 0.000 0.771 51 G HN 0.651 nan 8.290 nan 0.000 0.544 52 G N -0.607 108.138 108.800 -0.091 0.000 2.293 52 G HA2 0.198 4.166 3.960 0.014 0.000 0.282 52 G HA3 0.198 4.166 3.960 0.014 0.000 0.282 52 G C -1.163 173.642 174.900 -0.159 0.000 1.299 52 G CA -1.076 44.010 45.100 -0.024 0.000 1.018 52 G HN 0.181 nan 8.290 nan 0.000 0.478 53 F N 0.529 120.481 119.950 0.003 0.000 2.541 53 F HA 0.865 5.398 4.527 0.011 0.000 0.331 53 F C 0.952 176.755 175.800 0.004 0.000 1.057 53 F CA -0.544 57.459 58.000 0.004 0.000 0.975 53 F CB 1.871 40.876 39.000 0.007 0.000 1.246 53 F HN 0.655 nan 8.300 nan 0.000 0.484 54 I N -1.424 119.266 120.570 0.199 0.000 2.802 54 I HA 0.564 4.742 4.170 0.014 0.000 0.298 54 I C -1.518 174.664 176.117 0.109 0.000 1.176 54 I CA -1.165 60.202 61.300 0.111 0.000 1.025 54 I CB 2.473 40.504 38.000 0.052 0.000 1.243 54 I HN 0.401 nan 8.210 nan 0.000 0.424 55 K N 4.119 124.564 120.400 0.074 0.000 2.172 55 K HA 0.680 5.008 4.320 0.014 0.000 0.276 55 K C -0.551 176.068 176.600 0.031 0.000 1.013 55 K CA -0.712 55.614 56.287 0.064 0.000 0.913 55 K CB 2.160 34.695 32.500 0.058 0.000 1.055 55 K HN 0.596 nan 8.250 nan 0.000 0.461 56 V N -0.480 119.454 119.914 0.034 0.000 3.141 56 V HA 0.573 4.701 4.120 0.014 0.000 0.312 56 V C -0.799 175.278 176.094 -0.028 0.000 1.157 56 V CA -1.383 60.911 62.300 -0.009 0.000 1.041 56 V CB 1.919 33.753 31.823 0.019 0.000 1.071 56 V HN 0.680 nan 8.190 nan 0.000 0.441 57 R N 1.457 121.884 120.500 -0.123 0.000 2.346 57 R HA 0.507 4.856 4.340 0.014 0.000 0.311 57 R C -0.739 175.552 176.300 -0.016 0.000 0.983 57 R CA -0.462 55.516 56.100 -0.204 0.000 0.880 57 R CB 1.875 31.730 30.300 -0.741 0.000 1.100 57 R HN 0.892 nan 8.270 nan 0.000 0.453 58 Q N 3.245 123.071 119.800 0.044 0.000 2.314 58 Q HA 0.242 4.590 4.340 0.014 0.000 0.259 58 Q C -1.484 174.479 176.000 -0.062 0.000 0.951 58 Q CA -0.488 55.346 55.803 0.052 0.000 0.909 58 Q CB 0.831 29.613 28.738 0.073 0.000 1.236 58 Q HN 0.506 nan 8.270 nan 0.000 0.444 59 Y N 2.028 122.392 120.300 0.108 0.000 2.393 59 Y HA 0.362 4.919 4.550 0.011 0.000 0.341 59 Y C -0.195 175.746 175.900 0.069 0.000 0.988 59 Y CA -0.762 57.400 58.100 0.102 0.000 1.078 59 Y CB 1.672 40.178 38.460 0.076 0.000 1.203 59 Y HN 0.582 nan 8.280 nan 0.000 0.453 60 D N 1.574 122.089 120.400 0.192 0.000 2.326 60 D HA 0.204 4.852 4.640 0.014 0.000 0.248 60 D C -0.530 175.835 176.300 0.109 0.000 1.001 60 D CA -0.493 53.580 54.000 0.121 0.000 0.961 60 D CB 1.450 42.297 40.800 0.078 0.000 1.183 60 D HN 0.573 nan 8.370 nan 0.000 0.502 61 Q N 0.047 119.893 119.800 0.076 0.000 2.452 61 Q HA -0.168 4.180 4.340 0.014 0.000 0.318 61 Q C -0.682 175.353 176.000 0.059 0.000 1.386 61 Q CA 0.384 56.222 55.803 0.059 0.000 0.872 61 Q CB -0.676 28.093 28.738 0.051 0.000 1.151 61 Q HN 0.336 nan 8.270 nan 0.000 0.417 62 I N 1.249 121.855 120.570 0.059 0.000 2.359 62 I HA 0.235 4.414 4.170 0.014 0.000 0.294 62 I C 0.360 176.492 176.117 0.025 0.000 0.987 62 I CA -0.825 60.499 61.300 0.040 0.000 1.225 62 I CB 1.187 39.208 38.000 0.036 0.000 1.366 62 I HN 0.214 nan 8.210 nan 0.000 0.466 63 L N 8.209 129.441 121.223 0.015 0.000 2.331 63 L HA 0.498 4.846 4.340 0.014 0.000 0.278 63 L C -0.510 176.365 176.870 0.007 0.000 1.106 63 L CA 0.401 55.248 54.840 0.013 0.000 0.824 63 L CB 0.543 42.608 42.059 0.010 0.000 1.142 63 L HN 0.552 nan 8.230 nan 0.000 0.443 64 I N 4.204 124.782 120.570 0.013 0.000 2.644 64 I HA 0.355 4.534 4.170 0.014 0.000 0.291 64 I C -1.297 174.833 176.117 0.022 0.000 1.180 64 I CA -0.480 60.827 61.300 0.011 0.000 1.040 64 I CB 1.756 39.761 38.000 0.009 0.000 1.255 64 I HN 0.755 nan 8.210 nan 0.000 0.422 65 E N 8.063 128.276 120.200 0.021 0.000 2.134 65 E HA 0.506 4.865 4.350 0.014 0.000 0.278 65 E C -1.492 175.133 176.600 0.042 0.000 0.959 65 E CA -0.638 55.783 56.400 0.035 0.000 0.783 65 E CB 1.271 30.987 29.700 0.025 0.000 1.095 65 E HN 0.553 nan 8.360 nan 0.000 0.399 66 I N 4.526 125.135 120.570 0.066 0.000 2.382 66 I HA 0.180 4.358 4.170 0.014 0.000 0.286 66 I C 0.000 176.178 176.117 0.100 0.000 1.002 66 I CA -0.854 60.478 61.300 0.054 0.000 1.135 66 I CB 1.361 39.374 38.000 0.022 0.000 1.288 66 I HN 0.744 nan 8.210 nan 0.000 0.448 67 C N 5.535 124.884 119.300 0.082 0.000 4.165 67 C HA -0.180 4.288 4.460 0.014 0.000 0.299 67 C C 1.677 176.791 174.990 0.206 0.000 1.445 67 C CA 0.907 59.995 59.018 0.117 0.000 2.029 67 C CB -2.405 25.390 27.740 0.092 0.000 1.288 67 C HN 1.306 nan 8.230 nan 0.000 0.752 68 G N -1.518 107.358 108.800 0.126 0.000 2.268 68 G HA2 -0.247 3.721 3.960 0.014 0.000 0.240 68 G HA3 -0.247 3.721 3.960 0.014 0.000 0.240 68 G C -0.241 174.666 174.900 0.012 0.000 1.010 68 G CA 0.554 45.686 45.100 0.052 0.000 0.618 68 G HN 0.828 nan 8.290 nan 0.000 0.516 69 H N 1.675 120.746 119.070 0.002 0.000 2.690 69 H HA 0.558 5.122 4.556 0.014 0.000 0.314 69 H C 0.588 175.917 175.328 0.002 0.000 1.069 69 H CA 0.153 56.203 56.048 0.003 0.000 1.436 69 H CB 0.791 30.555 29.762 0.003 0.000 1.462 69 H HN 0.252 nan 8.280 nan 0.000 0.511 70 K N 2.198 122.647 120.400 0.082 0.000 2.276 70 K HA 0.640 4.969 4.320 0.014 0.000 0.283 70 K C -0.431 176.204 176.600 0.059 0.000 1.044 70 K CA -0.529 55.789 56.287 0.053 0.000 0.944 70 K CB 1.245 33.758 32.500 0.023 0.000 1.012 70 K HN 0.680 nan 8.250 nan 0.000 0.472 71 A N 3.670 126.518 122.820 0.046 0.000 2.454 71 A HA 0.736 5.065 4.320 0.014 0.000 0.302 71 A C -0.949 176.653 177.584 0.030 0.000 1.079 71 A CA -0.829 51.231 52.037 0.039 0.000 0.731 71 A CB 1.027 20.049 19.000 0.037 0.000 1.299 71 A HN 0.693 nan 8.150 nan 0.000 0.413 72 I N 1.473 122.060 120.570 0.028 0.000 2.497 72 I HA 0.619 4.798 4.170 0.014 0.000 0.284 72 I C 0.391 176.526 176.117 0.031 0.000 1.060 72 I CA -0.171 61.146 61.300 0.028 0.000 1.071 72 I CB 1.907 39.922 38.000 0.026 0.000 1.216 72 I HN 0.932 nan 8.210 nan 0.000 0.442 73 G N 3.308 112.129 108.800 0.035 0.000 2.570 73 G HA2 0.388 4.356 3.960 0.014 0.000 0.310 73 G HA3 0.388 4.356 3.960 0.014 0.000 0.310 73 G C -1.209 173.723 174.900 0.053 0.000 1.266 73 G CA -0.395 44.729 45.100 0.039 0.000 0.825 73 G HN 0.265 nan 8.290 nan 0.000 0.483 74 T N 0.465 115.052 114.554 0.055 0.000 2.851 74 T HA 0.504 4.863 4.350 0.014 0.000 0.298 74 T C -0.237 174.509 174.700 0.076 0.000 0.977 74 T CA 0.093 62.237 62.100 0.074 0.000 1.126 74 T CB 1.163 70.070 68.868 0.064 0.000 0.916 74 T HN 0.482 nan 8.240 nan 0.000 0.529 75 V N 5.181 125.160 119.914 0.108 0.000 2.588 75 V HA 0.466 4.595 4.120 0.014 0.000 0.304 75 V C -0.205 175.977 176.094 0.147 0.000 1.042 75 V CA -0.926 61.432 62.300 0.097 0.000 0.877 75 V CB 1.726 33.587 31.823 0.065 0.000 0.996 75 V HN 0.714 nan 8.190 nan 0.000 0.425 76 L N 4.562 125.846 121.223 0.101 0.000 2.334 76 L HA 0.758 5.107 4.340 0.014 0.000 0.275 76 L C -0.705 176.213 176.870 0.081 0.000 1.036 76 L CA -0.862 54.041 54.840 0.105 0.000 0.807 76 L CB 1.893 43.991 42.059 0.064 0.000 1.231 76 L HN 0.328 nan 8.230 nan 0.000 0.438 77 V N 1.274 121.238 119.914 0.083 0.000 2.588 77 V HA 0.939 5.068 4.120 0.014 0.000 0.304 77 V C 0.232 176.312 176.094 -0.023 0.000 1.042 77 V CA -0.236 62.079 62.300 0.025 0.000 0.877 77 V CB 1.497 33.343 31.823 0.038 0.000 0.996 77 V HN 1.016 nan 8.190 nan 0.000 0.425 78 G N 4.574 113.356 108.800 -0.030 0.000 2.428 78 G HA2 0.448 4.417 3.960 0.014 0.000 0.304 78 G HA3 0.448 4.417 3.960 0.014 0.000 0.304 78 G C -3.029 171.855 174.900 -0.028 0.000 1.303 78 G CA -0.470 44.607 45.100 -0.039 0.000 0.825 78 G HN 0.404 nan 8.290 nan 0.000 0.484 79 P HA 0.149 nan 4.420 nan 0.000 0.238 79 P C 0.329 177.622 177.300 -0.011 0.000 1.714 79 P CA 0.432 63.523 63.100 -0.015 0.000 0.908 79 P CB -0.358 31.336 31.700 -0.009 0.000 1.893 80 T N 1.053 115.599 114.554 -0.014 0.000 2.910 80 T HA 0.271 4.630 4.350 0.014 0.000 0.293 80 T C -1.396 173.295 174.700 -0.014 0.000 1.015 80 T CA -1.698 60.394 62.100 -0.014 0.000 1.094 80 T CB 0.711 69.571 68.868 -0.014 0.000 0.968 80 T HN -0.038 nan 8.240 nan 0.000 0.521 81 P HA 0.089 nan 4.420 nan 0.000 0.221 81 P C -0.281 177.011 177.300 -0.013 0.000 1.150 81 P CA 0.512 63.603 63.100 -0.013 0.000 0.800 81 P CB 0.064 31.755 31.700 -0.014 0.000 0.787 82 V N -5.401 114.504 119.914 -0.014 0.000 3.147 82 V HA 0.480 4.608 4.120 0.014 0.000 0.306 82 V C -0.989 175.097 176.094 -0.014 0.000 1.209 82 V CA -1.416 60.877 62.300 -0.013 0.000 1.023 82 V CB 1.794 33.610 31.823 -0.013 0.000 1.059 82 V HN -0.275 nan 8.190 nan 0.000 0.435 83 N N 1.986 120.678 118.700 -0.013 0.000 2.475 83 N HA 0.503 5.252 4.740 0.014 0.000 0.267 83 N C -0.766 174.737 175.510 -0.011 0.000 1.169 83 N CA 0.292 53.335 53.050 -0.013 0.000 0.947 83 N CB 0.956 39.436 38.487 -0.013 0.000 1.061 83 N HN 0.720 nan 8.380 nan 0.000 0.466 84 I N 3.209 123.773 120.570 -0.010 0.000 2.436 84 I HA 0.294 4.473 4.170 0.014 0.000 0.289 84 I C -0.196 175.916 176.117 -0.007 0.000 1.010 84 I CA -0.721 60.573 61.300 -0.010 0.000 1.098 84 I CB 1.720 39.713 38.000 -0.012 0.000 1.266 84 I HN 0.154 nan 8.210 nan 0.000 0.434 85 I N 5.532 126.097 120.570 -0.009 0.000 2.307 85 I HA 0.353 4.531 4.170 0.014 0.000 0.289 85 I C 0.849 176.960 176.117 -0.009 0.000 1.021 85 I CA 0.085 61.380 61.300 -0.007 0.000 1.224 85 I CB 0.630 38.624 38.000 -0.010 0.000 1.376 85 I HN 0.629 nan 8.210 nan 0.000 0.470 86 G N 5.723 114.520 108.800 -0.004 0.000 2.537 86 G HA2 0.359 4.327 3.960 0.014 0.000 0.297 86 G HA3 0.359 4.327 3.960 0.014 0.000 0.297 86 G C 0.911 175.808 174.900 -0.004 0.000 1.310 86 G CA -0.511 44.586 45.100 -0.005 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.135 120.633 120.500 -0.003 0.000 2.127 87 R HA -0.144 4.205 4.340 0.014 0.000 0.238 87 R C 2.410 178.711 176.300 0.001 0.000 1.134 87 R CA 1.478 57.576 56.100 -0.003 0.000 0.975 87 R CB -0.181 30.118 30.300 -0.002 0.000 0.865 87 R HN 0.716 nan 8.270 nan 0.000 0.447 88 N N 1.154 119.857 118.700 0.006 0.000 2.205 88 N HA -0.195 4.554 4.740 0.014 0.000 0.186 88 N C 1.545 177.061 175.510 0.010 0.000 1.015 88 N CA 1.463 54.519 53.050 0.011 0.000 0.862 88 N CB -0.240 38.257 38.487 0.017 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.180 121.047 121.223 0.006 0.000 2.470 89 L HA 0.220 4.568 4.340 0.014 0.000 0.219 89 L C 2.427 179.293 176.870 -0.006 0.000 1.071 89 L CA -0.010 54.833 54.840 0.005 0.000 0.850 89 L CB -0.099 41.964 42.059 0.007 0.000 1.040 89 L HN 0.003 nan 8.230 nan 0.000 0.475 90 L N 0.177 121.392 121.223 -0.012 0.000 2.083 90 L HA -0.186 4.162 4.340 0.014 0.000 0.209 90 L C 2.778 179.634 176.870 -0.023 0.000 1.083 90 L CA 1.971 56.796 54.840 -0.024 0.000 0.752 90 L CB -0.906 41.139 42.059 -0.022 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.792 110.755 114.554 -0.011 0.000 2.867 91 T HA -0.207 4.151 4.350 0.014 0.000 0.268 91 T C 1.763 176.461 174.700 -0.003 0.000 1.057 91 T CA 0.816 62.911 62.100 -0.008 0.000 1.136 91 T CB -0.209 68.658 68.868 -0.002 0.000 0.874 91 T HN 0.348 nan 8.240 nan 0.000 0.466 92 Q N 0.791 120.592 119.800 0.001 0.000 2.224 92 Q HA 0.080 4.428 4.340 0.014 0.000 0.203 92 Q C 2.231 178.239 176.000 0.015 0.000 0.970 92 Q CA 1.256 57.066 55.803 0.012 0.000 0.865 92 Q CB -0.342 28.407 28.738 0.018 0.000 0.922 92 Q HN 0.851 nan 8.270 nan 0.000 0.445 93 I N -4.493 116.070 120.570 -0.012 0.000 3.883 93 I HA 0.357 4.535 4.170 0.014 0.000 0.326 93 I C 0.824 176.904 176.117 -0.061 0.000 1.283 93 I CA 0.476 61.751 61.300 -0.042 0.000 1.161 93 I CB 0.051 37.963 38.000 -0.147 0.000 1.012 93 I HN 0.111 nan 8.210 nan 0.000 0.421 94 G N 1.594 110.376 108.800 -0.030 0.000 2.176 94 G HA2 -0.303 3.666 3.960 0.014 0.000 0.252 94 G HA3 -0.303 3.666 3.960 0.014 0.000 0.252 94 G C 0.202 175.077 174.900 -0.041 0.000 1.024 94 G CA 0.102 45.188 45.100 -0.024 0.000 0.755 94 G HN 0.597 nan 8.290 nan 0.000 0.507 95 C N 1.864 121.133 119.300 -0.052 0.000 2.585 95 C HA 0.809 5.278 4.460 0.014 0.000 0.406 95 C C 1.162 176.134 174.990 -0.031 0.000 1.312 95 C CA 0.813 59.801 59.018 -0.050 0.000 1.924 95 C CB -0.297 27.408 27.740 -0.057 0.000 2.578 95 C HN 1.140 nan 8.230 nan 0.000 0.580 96 T N 4.580 119.118 114.554 -0.026 0.000 2.883 96 T HA 0.594 4.952 4.350 0.014 0.000 0.296 96 T C -0.914 173.780 174.700 -0.011 0.000 1.117 96 T CA -0.808 61.280 62.100 -0.020 0.000 1.006 96 T CB 0.980 69.831 68.868 -0.027 0.000 1.191 96 T HN 0.611 nan 8.240 nan 0.000 0.508 97 L N 2.204 123.426 121.223 -0.001 0.000 2.307 97 L HA 0.570 4.919 4.340 0.014 0.000 0.282 97 L C -0.030 176.842 176.870 0.004 0.000 1.051 97 L CA -0.852 54.008 54.840 0.033 0.000 0.804 97 L CB 1.034 43.140 42.059 0.079 0.000 1.197 97 L HN 0.693 nan 8.230 nan 0.000 0.431 98 N N 3.764 122.486 118.700 0.035 0.000 2.235 98 N HA 0.696 5.445 4.740 0.014 0.000 0.293 98 N C -1.186 174.379 175.510 0.091 0.000 1.083 98 N CA -0.315 52.707 53.050 -0.047 0.000 0.801 98 N CB 3.014 41.478 38.487 -0.038 0.000 1.559 98 N HN 0.429 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.535 4.527 0.014 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574