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 1x5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPA RIEEEELTLT ILRQTGGLGI SIAGGKGSTP YKGDDEGIFI DATA SEQUENCE SRVSEEGPAA RAGVRVGDKL LEVNGVALQG AEHHEAVEAL RGAGTAVQMR DATA SEQUENCE VWRESGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.471 115.229 115.700 0.000 0.000 2.627 2 S HA 0.781 5.251 4.470 0.000 0.000 0.283 2 S C -1.309 173.291 174.600 0.000 0.000 1.127 2 S CA -0.386 57.815 58.200 0.000 0.000 0.863 2 S CB 3.076 66.276 63.200 0.000 0.000 1.121 2 S HN 0.468 8.778 8.310 0.000 0.000 0.479 3 S N -0.529 115.171 115.700 0.001 0.000 2.632 3 S HA 0.159 4.629 4.470 0.001 0.000 0.289 3 S C -0.986 173.614 174.600 0.001 0.000 1.115 3 S CA -0.434 57.767 58.200 0.001 0.000 0.889 3 S CB 1.317 64.517 63.200 0.001 0.000 1.116 3 S HN 0.188 8.498 8.310 0.001 0.000 0.486 4 G N 1.133 109.933 108.800 0.001 0.000 2.298 4 G HA2 0.028 3.989 3.960 0.001 0.000 0.263 4 G HA3 0.028 3.989 3.960 0.001 0.000 0.263 4 G C -0.903 173.998 174.900 0.001 0.000 1.229 4 G CA 0.372 45.472 45.100 0.001 0.000 0.976 4 G HN 0.224 8.515 8.290 0.001 0.000 0.459 5 S N 2.312 118.013 115.700 0.001 0.000 3.313 5 S HA 0.003 4.474 4.470 0.002 0.000 0.247 5 S C 0.967 175.568 174.600 0.002 0.000 1.058 5 S CA -0.050 58.151 58.200 0.001 0.000 0.794 5 S CB 1.112 64.312 63.200 0.001 0.000 0.842 5 S HN 0.298 8.609 8.310 0.001 0.000 0.526 6 S N 2.167 117.868 115.700 0.002 0.000 2.572 6 S HA -0.087 4.384 4.470 0.002 0.000 0.267 6 S C 0.111 174.712 174.600 0.002 0.000 1.361 6 S CA 0.845 59.046 58.200 0.002 0.000 1.009 6 S CB 0.751 63.952 63.200 0.002 0.000 0.888 6 S HN -0.034 8.277 8.310 0.001 0.000 0.553 7 G N 0.943 109.745 108.800 0.003 0.000 3.249 7 G HA2 0.109 4.071 3.960 0.003 0.000 0.143 7 G HA3 0.109 4.071 3.960 0.003 0.000 0.143 7 G C -1.020 173.882 174.900 0.004 0.000 1.393 7 G CA 0.167 45.269 45.100 0.003 0.000 1.216 7 G HN -0.129 8.162 8.290 0.003 0.000 0.728 8 E N 1.076 121.279 120.200 0.004 0.000 2.966 8 E HA -0.140 4.213 4.350 0.006 0.000 0.153 8 E C -2.061 174.542 176.600 0.006 0.000 1.949 8 E CA -0.351 56.052 56.400 0.005 0.000 0.672 8 E CB 0.268 29.971 29.700 0.005 0.000 1.072 8 E HN 0.167 8.529 8.360 0.004 0.000 0.344 9 P HA 0.064 4.488 4.420 0.007 0.000 0.276 9 P C -1.616 175.689 177.300 0.009 0.000 1.264 9 P CA -0.191 62.914 63.100 0.008 0.000 0.769 9 P CB 0.120 31.825 31.700 0.008 0.000 0.840 10 A N 4.672 127.497 122.820 0.009 0.000 2.310 10 A HA 0.201 4.528 4.320 0.012 0.000 0.299 10 A C -0.257 177.335 177.584 0.013 0.000 1.147 10 A CA -0.556 51.487 52.037 0.010 0.000 0.818 10 A CB 1.193 20.197 19.000 0.008 0.000 1.096 10 A HN 0.090 8.244 8.150 0.007 0.000 0.495 11 R N 1.603 122.114 120.500 0.018 0.000 2.410 11 R HA 0.138 4.491 4.340 0.022 0.000 0.288 11 R C -0.932 175.382 176.300 0.023 0.000 1.051 11 R CA -0.461 55.653 56.100 0.024 0.000 1.021 11 R CB 0.753 31.073 30.300 0.034 0.000 1.032 11 R HN 0.144 8.426 8.270 0.020 0.000 0.481 12 I N 1.365 121.948 120.570 0.021 0.000 2.441 12 I HA 0.215 4.386 4.170 0.003 0.000 0.295 12 I C -0.685 175.444 176.117 0.019 0.000 0.994 12 I CA -0.786 60.519 61.300 0.008 0.000 1.144 12 I CB 0.317 38.314 38.000 -0.005 0.000 1.314 12 I HN 0.061 8.285 8.210 0.023 0.000 0.445 13 E N 5.405 125.604 120.200 -0.001 0.000 2.552 13 E HA 0.092 4.429 4.350 -0.022 0.000 0.297 13 E C -1.704 174.808 176.600 -0.147 0.000 1.038 13 E CA -1.069 55.336 56.400 0.008 0.000 0.856 13 E CB 1.429 31.231 29.700 0.170 0.000 1.222 13 E HN -0.078 8.267 8.360 -0.025 0.000 0.422 14 E N 1.742 121.606 120.200 -0.560 0.000 2.641 14 E HA -0.255 3.662 4.350 -0.757 -0.022 0.272 14 E C -0.338 175.754 176.600 -0.847 0.000 0.990 14 E CA 1.796 57.465 56.400 -1.218 0.000 0.971 14 E CB 0.433 28.530 29.700 -2.671 0.000 0.967 14 E HN 0.336 8.367 8.360 -0.549 0.000 0.464 15 E N 2.176 122.001 120.200 -0.625 0.000 2.299 15 E HA 0.299 4.838 4.350 0.315 0.000 0.260 15 E C -0.792 175.890 176.600 0.137 0.000 0.944 15 E CA -1.605 54.773 56.400 -0.038 0.000 0.815 15 E CB 2.412 32.100 29.700 -0.020 0.000 1.252 15 E HN 0.969 8.792 8.360 -0.628 0.160 0.418 16 E N -0.064 120.332 120.200 0.327 0.000 2.313 16 E HA 0.117 4.846 4.350 0.459 -0.103 0.276 16 E C -0.265 176.403 176.600 0.113 0.000 1.031 16 E CA 0.776 57.348 56.400 0.287 0.000 0.857 16 E CB 0.807 30.617 29.700 0.184 0.000 1.040 16 E HN 0.248 8.768 8.360 0.267 0.000 0.408 17 L N 4.944 126.217 121.223 0.082 0.000 2.393 17 L HA 0.441 4.795 4.340 0.023 0.000 0.260 17 L C -1.251 175.629 176.870 0.017 0.000 1.002 17 L CA -1.215 53.642 54.840 0.028 0.000 0.818 17 L CB 3.736 45.794 42.059 -0.000 0.000 1.369 17 L HN 0.858 9.153 8.230 0.108 0.000 0.412 18 T N 1.948 116.505 114.554 0.005 0.000 2.841 18 T HA 0.300 4.805 4.350 -0.005 -0.158 0.285 18 T C -0.832 173.863 174.700 -0.009 0.000 0.991 18 T CA -0.663 61.435 62.100 -0.003 0.000 0.966 18 T CB 1.031 69.898 68.868 -0.002 0.000 0.962 18 T HN -0.045 8.197 8.240 0.003 0.000 0.438 19 L N 6.635 127.850 121.223 -0.014 0.000 2.341 19 L HA 0.419 4.751 4.340 -0.013 0.000 0.267 19 L C -1.608 175.253 176.870 -0.015 0.000 1.009 19 L CA -1.119 53.712 54.840 -0.015 0.000 0.819 19 L CB 4.403 46.451 42.059 -0.019 0.000 1.323 19 L HN 0.909 9.012 8.230 -0.016 0.117 0.425 20 T N 4.251 118.796 114.554 -0.014 0.000 2.786 20 T HA 0.423 4.925 4.350 -0.015 -0.161 0.283 20 T C -1.150 173.543 174.700 -0.013 0.000 0.992 20 T CA 0.106 62.198 62.100 -0.013 0.000 0.954 20 T CB 0.675 69.537 68.868 -0.011 0.000 0.934 20 T HN 0.239 8.472 8.240 -0.013 0.000 0.440 21 I N 5.538 126.099 120.570 -0.014 0.000 2.707 21 I HA 0.195 4.357 4.170 -0.012 0.000 0.309 21 I C -1.540 174.570 176.117 -0.011 0.000 1.001 21 I CA -1.204 60.088 61.300 -0.013 0.000 1.129 21 I CB 3.026 41.016 38.000 -0.016 0.000 1.308 21 I HN 1.253 9.316 8.210 -0.016 0.137 0.466 22 L N 3.287 124.504 121.223 -0.010 0.000 2.317 22 L HA 0.304 4.751 4.340 -0.008 -0.112 0.281 22 L C -1.048 175.817 176.870 -0.008 0.000 1.024 22 L CA -1.104 53.731 54.840 -0.008 0.000 0.810 22 L CB 2.432 44.487 42.059 -0.007 0.000 1.240 22 L HN 0.353 8.577 8.230 -0.009 0.000 0.427 23 R N 3.137 123.633 120.500 -0.007 0.000 2.358 23 R HA 0.377 4.713 4.340 -0.007 0.000 0.309 23 R C -0.336 175.961 176.300 -0.005 0.000 1.026 23 R CA -0.671 55.425 56.100 -0.007 0.000 0.909 23 R CB 0.860 31.155 30.300 -0.008 0.000 1.153 23 R HN 0.373 8.521 8.270 -0.007 0.118 0.515 24 Q N 4.874 124.671 119.800 -0.004 0.000 2.247 24 Q HA 0.120 4.458 4.340 -0.003 0.000 0.211 24 Q C 0.020 176.019 176.000 -0.002 0.000 0.861 24 Q CA 0.220 56.021 55.803 -0.003 0.000 0.949 24 Q CB 0.719 29.456 28.738 -0.003 0.000 1.115 24 Q HN 0.749 9.016 8.270 -0.004 0.000 0.507 25 T N -1.320 113.233 114.554 -0.002 0.000 2.907 25 T HA -0.020 4.330 4.350 -0.001 0.000 0.344 25 T C 0.162 174.861 174.700 -0.001 0.000 1.675 25 T CA -0.013 62.087 62.100 -0.001 0.000 1.076 25 T CB 1.007 69.874 68.868 -0.000 0.000 1.483 25 T HN -0.792 7.403 8.240 -0.003 0.043 0.487 26 G N 5.307 114.106 108.800 -0.000 0.000 2.700 26 G HA2 -0.314 3.646 3.960 0.001 0.000 0.350 26 G HA3 -0.314 3.647 3.960 0.001 0.000 0.350 26 G C -1.408 173.490 174.900 -0.002 0.000 1.250 26 G CA 1.016 46.116 45.100 -0.000 0.000 0.978 26 G HN 0.068 8.358 8.290 0.000 0.000 0.551 27 G N -1.516 107.283 108.800 -0.003 0.000 3.212 27 G HA2 0.437 4.392 3.960 -0.008 0.000 0.188 27 G HA3 0.437 4.393 3.960 -0.007 0.000 0.188 27 G C -0.912 173.984 174.900 -0.007 0.000 1.254 27 G CA -0.981 44.115 45.100 -0.006 0.000 0.957 27 G HN -0.083 8.207 8.290 -0.001 0.000 0.596 28 L N -2.207 119.010 121.223 -0.010 0.000 2.744 28 L HA 0.085 4.419 4.340 -0.009 0.000 0.218 28 L C 0.081 176.947 176.870 -0.007 0.000 1.190 28 L CA -0.461 54.372 54.840 -0.011 0.000 0.869 28 L CB 1.217 43.267 42.059 -0.016 0.000 1.652 28 L HN -0.062 8.160 8.230 -0.013 0.000 0.519 29 G N -0.885 107.911 108.800 -0.007 0.000 4.876 29 G HA2 0.422 4.382 3.960 0.000 0.000 0.304 29 G HA3 0.422 4.381 3.960 -0.001 0.000 0.304 29 G C -2.253 172.645 174.900 -0.003 0.000 1.396 29 G CA -0.357 44.742 45.100 -0.002 0.000 0.978 29 G HN 0.177 8.462 8.290 -0.010 0.000 0.565 30 I N -4.461 116.105 120.570 -0.007 0.000 3.279 30 I HA 0.628 4.887 4.170 -0.003 -0.090 0.315 30 I C -2.299 173.814 176.117 -0.006 0.000 1.187 30 I CA -2.290 59.004 61.300 -0.009 0.000 0.953 30 I CB 4.471 42.458 38.000 -0.022 0.000 1.279 30 I HN -0.580 7.625 8.210 -0.008 0.000 0.465 31 S N 1.189 116.885 115.700 -0.006 0.000 2.526 31 S HA 0.523 4.998 4.470 0.009 0.000 0.293 31 S C -1.479 173.109 174.600 -0.020 0.000 1.092 31 S CA -1.354 56.850 58.200 0.006 0.000 0.980 31 S CB 2.691 65.914 63.200 0.038 0.000 1.048 31 S HN 0.368 8.591 8.310 -0.012 0.080 0.483 32 I N -1.242 119.323 120.570 -0.008 0.000 2.797 32 I HA 0.927 5.206 4.170 -0.079 -0.156 0.307 32 I C -1.387 174.791 176.117 0.101 0.000 1.033 32 I CA -2.591 58.693 61.300 -0.028 0.000 1.071 32 I CB 3.862 41.804 38.000 -0.096 0.000 1.255 32 I HN 0.323 8.540 8.210 0.013 0.000 0.445 33 A N 2.011 124.892 122.820 0.101 0.000 2.574 33 A HA 0.625 5.171 4.320 0.377 0.000 0.297 33 A C -1.966 175.768 177.584 0.249 0.000 1.062 33 A CA -1.012 51.173 52.037 0.247 0.000 0.686 33 A CB 3.111 22.294 19.000 0.305 0.000 1.285 33 A HN 0.550 8.707 8.150 0.012 0.000 0.403 34 G N 0.141 109.097 108.800 0.260 0.000 2.637 34 G HA2 -0.254 4.059 3.960 0.154 0.000 0.211 34 G HA3 -0.254 4.032 3.960 0.215 -0.198 0.211 34 G C -0.698 174.331 174.900 0.214 0.000 1.213 34 G CA -0.405 44.818 45.100 0.206 0.000 1.207 34 G HN 0.370 8.802 8.290 0.235 0.000 0.559 35 G N 0.791 109.702 108.800 0.185 0.000 2.854 35 G HA2 -0.417 3.815 3.960 0.112 0.000 0.686 35 G HA3 -0.417 3.736 3.960 0.203 -0.071 0.686 35 G C -1.012 173.958 174.900 0.117 0.000 1.202 35 G CA -0.642 44.550 45.100 0.154 0.000 0.878 35 G HN -0.364 8.034 8.290 0.179 0.000 0.583 36 K N 5.751 126.205 120.400 0.090 0.000 2.524 36 K HA -0.246 4.112 4.320 0.063 0.000 0.279 36 K C 1.171 177.819 176.600 0.079 0.000 0.993 36 K CA 1.613 57.944 56.287 0.073 0.000 1.030 36 K CB 0.283 32.819 32.500 0.060 0.000 0.891 36 K HN -0.341 7.955 8.250 0.078 0.000 0.488 37 G N 5.143 113.977 108.800 0.057 0.000 2.475 37 G HA2 -0.345 3.637 3.960 0.037 0.000 0.209 37 G HA3 -0.345 3.650 3.960 0.059 0.000 0.209 37 G C -0.334 174.586 174.900 0.032 0.000 1.127 37 G CA 0.277 45.406 45.100 0.047 0.000 0.681 37 G HN 0.377 8.695 8.290 0.047 0.000 0.517 38 S N 1.027 116.749 115.700 0.037 0.000 2.730 38 S HA 0.426 4.896 4.470 -0.000 0.000 0.284 38 S C -0.341 174.271 174.600 0.020 0.000 1.153 38 S CA -0.972 57.235 58.200 0.012 0.000 0.995 38 S CB 1.159 64.348 63.200 -0.019 0.000 1.058 38 S HN -0.372 7.907 8.310 0.060 0.067 0.552 39 T N 3.535 118.094 114.554 0.008 0.000 2.926 39 T HA 0.138 4.491 4.350 0.004 0.000 0.307 39 T C -1.307 173.409 174.700 0.027 0.000 1.059 39 T CA -0.736 61.368 62.100 0.007 0.000 1.122 39 T CB -0.475 68.389 68.868 -0.006 0.000 0.972 39 T HN -0.087 8.150 8.240 -0.006 0.000 0.545 40 P HA 0.123 4.567 4.420 0.040 0.000 0.276 40 P C -1.152 176.146 177.300 -0.003 0.000 1.252 40 P CA -0.715 62.386 63.100 0.002 0.000 0.802 40 P CB 0.792 32.466 31.700 -0.043 0.000 1.035 41 Y N 0.632 120.823 120.300 -0.183 0.000 2.389 41 Y HA -0.048 4.449 4.550 -0.088 0.000 0.292 41 Y C -0.523 175.218 175.900 -0.266 0.000 1.117 41 Y CA 1.481 59.472 58.100 -0.182 0.000 1.195 41 Y CB 1.858 40.232 38.460 -0.144 0.000 1.076 41 Y HN 0.404 8.680 8.280 -0.007 0.000 0.548 42 K N -0.157 120.028 120.400 -0.357 0.000 2.502 42 K HA 0.152 4.300 4.320 -0.287 0.000 0.254 42 K C -0.399 176.067 176.600 -0.224 0.000 0.947 42 K CA -1.123 54.965 56.287 -0.333 0.000 0.834 42 K CB 1.331 33.607 32.500 -0.374 0.000 1.112 42 K HN -0.296 7.672 8.250 -0.470 0.000 0.427 43 G N 4.483 113.197 108.800 -0.144 0.000 2.578 43 G HA2 -0.454 3.462 3.960 -0.074 0.000 0.313 43 G HA3 -0.454 3.471 3.960 -0.058 0.000 0.313 43 G C -1.055 173.800 174.900 -0.074 0.000 1.324 43 G CA 0.808 45.857 45.100 -0.085 0.000 0.955 43 G HN 0.392 8.593 8.290 -0.149 0.000 0.541 44 D N 1.071 121.447 120.400 -0.040 0.000 2.741 44 D HA 0.022 4.644 4.640 -0.029 0.000 0.233 44 D C -1.594 174.699 176.300 -0.012 0.000 1.160 44 D CA -0.800 53.186 54.000 -0.023 0.000 1.003 44 D CB -1.195 39.600 40.800 -0.008 0.000 1.064 44 D HN 0.008 8.363 8.370 -0.026 0.000 0.503 45 D N 1.125 121.504 120.400 -0.035 0.000 2.440 45 D HA 0.070 4.732 4.640 0.036 0.000 0.252 45 D C -0.171 176.141 176.300 0.020 0.000 1.180 45 D CA -0.507 53.493 54.000 0.001 0.000 0.894 45 D CB 2.714 43.503 40.800 -0.019 0.000 1.111 45 D HN -0.565 7.715 8.370 -0.073 0.046 0.544 46 E N 4.990 125.222 120.200 0.054 0.000 2.676 46 E HA -0.071 4.316 4.350 0.062 0.000 0.318 46 E C -1.300 175.374 176.600 0.123 0.000 1.514 46 E CA -0.507 55.936 56.400 0.071 0.000 1.667 46 E CB -1.755 27.976 29.700 0.052 0.000 1.336 46 E HN 0.498 8.887 8.360 0.047 0.000 0.492 47 G N -1.187 107.742 108.800 0.215 0.000 2.568 47 G HA2 0.550 4.627 3.960 0.196 0.000 0.313 47 G HA3 0.550 4.827 3.960 0.528 0.000 0.313 47 G C -2.258 172.896 174.900 0.423 0.000 1.227 47 G CA -1.582 43.723 45.100 0.340 0.000 0.979 47 G HN 0.147 8.467 8.290 0.181 0.079 0.486 48 I N 0.457 121.196 120.570 0.281 0.000 2.291 48 I HA 0.421 4.898 4.170 0.235 -0.166 0.290 48 I C -1.620 174.589 176.117 0.153 0.000 1.050 48 I CA -1.835 59.581 61.300 0.194 0.000 1.245 48 I CB -1.314 36.703 38.000 0.029 0.000 1.405 48 I HN 0.424 8.722 8.210 0.146 0.000 0.478 49 F N 7.049 126.920 119.950 -0.132 0.000 2.523 49 F HA 0.591 5.222 4.527 -0.159 -0.200 0.329 49 F C -0.083 175.413 175.800 -0.506 0.000 1.061 49 F CA -2.573 55.251 58.000 -0.294 0.000 0.967 49 F CB 3.929 42.720 39.000 -0.348 0.000 1.218 49 F HN 0.438 8.961 8.300 0.371 0.000 0.480 50 I N 1.197 121.588 120.570 -0.298 0.000 2.598 50 I HA 0.009 4.234 4.170 -0.187 -0.167 0.284 50 I C 1.048 176.905 176.117 -0.434 0.000 1.140 50 I CA -0.338 60.806 61.300 -0.260 0.000 1.420 50 I CB -1.760 36.163 38.000 -0.127 0.000 1.387 50 I HN 0.110 8.187 8.210 -0.221 0.000 0.553 51 S N 7.268 122.842 115.700 -0.210 0.000 2.483 51 S HA 0.054 4.588 4.470 0.107 0.000 0.221 51 S C -0.776 173.890 174.600 0.110 0.000 1.030 51 S CA 0.266 58.481 58.200 0.025 0.000 0.925 51 S CB 1.422 64.699 63.200 0.128 0.000 0.795 51 S HN 1.116 9.196 8.310 -0.119 0.159 0.511 52 R N -1.989 118.537 120.500 0.042 0.000 2.690 52 R HA 0.215 4.597 4.340 0.069 0.000 0.269 52 R C -2.885 173.428 176.300 0.021 0.000 1.037 52 R CA -0.044 56.086 56.100 0.049 0.000 0.877 52 R CB 3.743 34.075 30.300 0.053 0.000 1.255 52 R HN -0.734 7.535 8.270 -0.001 0.000 0.467 53 V N 3.763 123.690 119.914 0.023 0.000 2.445 53 V HA 0.167 4.289 4.120 0.003 0.000 0.283 53 V C -1.547 174.555 176.094 0.012 0.000 1.014 53 V CA -0.875 61.432 62.300 0.011 0.000 0.852 53 V CB 2.636 34.464 31.823 0.008 0.000 1.021 53 V HN 0.412 8.621 8.190 0.032 0.000 0.435 54 S N 7.879 123.584 115.700 0.010 0.000 2.737 54 S HA -0.270 4.208 4.470 0.013 0.000 0.315 54 S C 0.560 175.165 174.600 0.008 0.000 1.236 54 S CA 1.234 59.440 58.200 0.010 0.000 1.093 54 S CB 0.355 63.559 63.200 0.007 0.000 0.832 54 S HN 0.254 8.568 8.310 0.007 0.000 0.507 55 E N 4.317 124.523 120.200 0.009 0.000 2.049 55 E HA -0.371 3.983 4.350 0.008 0.000 0.198 55 E C 1.551 178.154 176.600 0.005 0.000 1.007 55 E CA 3.111 59.516 56.400 0.008 0.000 0.809 55 E CB 0.186 29.891 29.700 0.009 0.000 0.749 55 E HN 0.297 8.664 8.360 0.012 0.000 0.450 56 E N 0.140 120.343 120.200 0.005 0.000 2.490 56 E HA 0.097 4.449 4.350 0.003 0.000 0.232 56 E C -1.492 175.110 176.600 0.003 0.000 1.091 56 E CA -1.056 55.346 56.400 0.003 0.000 1.050 56 E CB -0.126 29.576 29.700 0.004 0.000 1.342 56 E HN -0.004 8.360 8.360 0.006 0.000 0.454 57 G N 0.243 109.044 108.800 0.001 0.000 2.866 57 G HA2 0.464 4.424 3.960 0.000 0.000 0.289 57 G HA3 0.464 4.424 3.960 0.000 0.000 0.289 57 G C -2.150 172.749 174.900 -0.002 0.000 1.396 57 G CA -1.421 43.679 45.100 -0.000 0.000 0.848 57 G HN -0.722 7.568 8.290 0.001 0.000 0.515 58 P HA -0.022 4.395 4.420 -0.005 0.000 0.220 58 P C 0.838 178.133 177.300 -0.008 0.000 1.152 58 P CA 1.682 64.778 63.100 -0.006 0.000 0.812 58 P CB 0.432 32.128 31.700 -0.007 0.000 0.792 59 A N -0.529 122.286 122.820 -0.009 0.000 1.845 59 A HA -0.350 3.962 4.320 -0.014 0.000 0.215 59 A C 1.653 179.232 177.584 -0.009 0.000 1.195 59 A CA 3.098 55.128 52.037 -0.012 0.000 0.616 59 A CB -1.003 17.989 19.000 -0.014 0.000 0.832 59 A HN -0.000 8.145 8.150 -0.008 0.000 0.443 60 A N -2.019 120.798 122.820 -0.006 0.000 1.940 60 A HA -0.418 3.899 4.320 -0.004 0.000 0.221 60 A C 1.903 179.484 177.584 -0.005 0.000 1.190 60 A CA 2.854 54.889 52.037 -0.004 0.000 0.647 60 A CB -0.771 18.228 19.000 -0.001 0.000 0.821 60 A HN 0.188 8.335 8.150 -0.005 0.000 0.457 61 R N -2.577 117.920 120.500 -0.005 0.000 2.070 61 R HA -0.318 4.020 4.340 -0.005 0.000 0.233 61 R C 1.878 178.174 176.300 -0.007 0.000 1.137 61 R CA 2.437 58.533 56.100 -0.006 0.000 0.945 61 R CB -0.224 30.073 30.300 -0.005 0.000 0.845 61 R HN -0.519 7.652 8.270 -0.005 0.095 0.430 62 A N -3.826 118.989 122.820 -0.009 0.000 1.948 62 A HA -0.214 4.100 4.320 -0.010 0.000 0.220 62 A C 0.690 178.267 177.584 -0.012 0.000 1.177 62 A CA 1.803 53.833 52.037 -0.011 0.000 0.636 62 A CB 0.236 19.228 19.000 -0.014 0.000 0.815 62 A HN -0.668 7.403 8.150 -0.009 0.073 0.449 63 G N -3.434 105.359 108.800 -0.012 0.000 2.155 63 G HA2 -0.200 3.826 3.960 -0.010 0.000 0.135 63 G HA3 -0.200 3.753 3.960 -0.013 0.000 0.135 63 G C -0.957 173.934 174.900 -0.015 0.000 1.023 63 G CA -0.660 44.432 45.100 -0.012 0.000 0.688 63 G HN -0.184 8.010 8.290 -0.011 0.089 0.499 64 V N 0.384 120.289 119.914 -0.016 0.000 2.843 64 V HA -0.227 3.878 4.120 -0.025 0.000 0.305 64 V C -0.855 175.230 176.094 -0.015 0.000 1.065 64 V CA 0.315 62.603 62.300 -0.020 0.000 1.116 64 V CB 0.859 32.667 31.823 -0.023 0.000 0.968 64 V HN -0.906 7.275 8.190 -0.014 0.000 0.487 65 R N 7.064 127.554 120.500 -0.017 0.000 2.575 65 R HA 0.335 4.676 4.340 0.002 0.000 0.293 65 R C -1.554 174.748 176.300 0.003 0.000 0.983 65 R CA -1.698 54.400 56.100 -0.004 0.000 0.887 65 R CB 3.238 33.535 30.300 -0.006 0.000 1.184 65 R HN -0.074 8.406 8.270 -0.027 -0.226 0.445 66 V N 3.243 123.173 119.914 0.027 0.000 2.694 66 V HA -0.406 3.721 4.120 0.012 0.000 0.306 66 V C 0.294 176.449 176.094 0.101 0.000 1.054 66 V CA 1.541 63.873 62.300 0.054 0.000 1.161 66 V CB -0.317 31.561 31.823 0.093 0.000 0.916 66 V HN 0.513 8.721 8.190 0.030 0.000 0.490 67 G N 4.763 113.632 108.800 0.115 0.000 2.213 67 G HA2 -0.383 3.898 3.960 0.536 0.000 0.236 67 G HA3 -0.383 3.763 3.960 0.310 0.000 0.236 67 G C -0.434 174.565 174.900 0.165 0.000 0.991 67 G CA -0.320 44.956 45.100 0.292 0.000 0.629 67 G HN 0.040 8.213 8.290 -0.016 0.107 0.517 68 D N 2.991 123.383 120.400 -0.014 0.000 2.450 68 D HA -0.196 4.387 4.640 -0.095 0.000 0.247 68 D C -1.041 175.047 176.300 -0.353 0.000 1.162 68 D CA 1.545 55.471 54.000 -0.123 0.000 0.879 68 D CB 0.472 41.215 40.800 -0.096 0.000 1.163 68 D HN -0.385 7.900 8.370 -0.015 0.076 0.472 69 K N 6.318 126.396 120.400 -0.537 0.000 2.250 69 K HA 0.040 3.561 4.320 -1.540 -0.125 0.285 69 K C -0.459 175.909 176.600 -0.386 0.000 1.097 69 K CA -0.515 55.181 56.287 -0.985 0.000 0.913 69 K CB 0.363 32.175 32.500 -1.148 0.000 1.179 69 K HN -0.306 7.761 8.250 -0.304 0.000 0.462 70 L N 6.461 127.497 121.223 -0.312 0.000 2.540 70 L HA -0.279 4.092 4.340 -0.123 -0.105 0.276 70 L C -1.126 175.665 176.870 -0.132 0.000 1.212 70 L CA 1.232 55.975 54.840 -0.161 0.000 0.893 70 L CB -0.421 41.562 42.059 -0.127 0.000 1.138 70 L HN 0.461 8.482 8.230 -0.349 0.000 0.491 71 L N 2.688 123.857 121.223 -0.090 0.000 2.600 71 L HA 0.263 4.540 4.340 -0.106 0.000 0.213 71 L C 0.274 177.101 176.870 -0.071 0.000 1.045 71 L CA 0.784 55.571 54.840 -0.089 0.000 0.863 71 L CB 1.528 43.536 42.059 -0.086 0.000 1.189 71 L HN 1.249 9.318 8.230 -0.070 0.119 0.484 72 E N -2.647 117.518 120.200 -0.058 0.000 2.408 72 E HA 0.858 5.354 4.350 -0.054 -0.179 0.275 72 E C -1.619 174.953 176.600 -0.048 0.000 0.935 72 E CA -1.424 54.946 56.400 -0.050 0.000 0.775 72 E CB 5.141 34.817 29.700 -0.040 0.000 1.277 72 E HN -0.352 7.873 8.360 -0.053 0.103 0.455 73 V N 1.387 121.273 119.914 -0.045 0.000 2.559 73 V HA 0.300 4.575 4.120 -0.040 -0.179 0.289 73 V C -0.599 175.474 176.094 -0.036 0.000 1.036 73 V CA -0.459 61.815 62.300 -0.043 0.000 0.887 73 V CB 2.544 34.336 31.823 -0.052 0.000 1.022 73 V HN 0.712 8.770 8.190 -0.044 0.106 0.442 74 N N 8.643 127.326 118.700 -0.029 0.000 2.828 74 N HA -0.402 4.326 4.740 -0.021 0.000 0.248 74 N C -0.350 175.146 175.510 -0.023 0.000 1.044 74 N CA 1.847 54.882 53.050 -0.024 0.000 0.851 74 N CB -0.307 38.166 38.487 -0.024 0.000 1.136 74 N HN 1.413 9.652 8.380 -0.028 0.124 0.572 75 G N -5.212 103.573 108.800 -0.025 0.000 2.278 75 G HA2 -0.351 3.595 3.960 -0.023 0.000 0.210 75 G HA3 -0.351 3.597 3.960 -0.021 0.000 0.210 75 G C -0.585 174.298 174.900 -0.028 0.000 1.000 75 G CA -0.195 44.890 45.100 -0.024 0.000 0.635 75 G HN 0.101 8.314 8.290 -0.028 0.061 0.495 76 V N 2.626 122.521 119.914 -0.032 0.000 2.740 76 V HA -0.008 4.092 4.120 -0.033 0.000 0.303 76 V C -0.847 175.220 176.094 -0.044 0.000 1.054 76 V CA -0.720 61.558 62.300 -0.037 0.000 1.106 76 V CB 1.302 33.101 31.823 -0.041 0.000 0.957 76 V HN -0.400 7.616 8.190 -0.032 0.155 0.486 77 A N 7.996 130.790 122.820 -0.044 0.000 2.302 77 A HA 0.101 4.514 4.320 -0.052 -0.124 0.295 77 A C -0.653 176.897 177.584 -0.057 0.000 1.235 77 A CA -0.635 51.373 52.037 -0.050 0.000 0.876 77 A CB -0.072 18.901 19.000 -0.045 0.000 1.133 77 A HN 0.092 8.218 8.150 -0.040 0.000 0.533 78 L N 3.703 124.888 121.223 -0.063 0.000 2.848 78 L HA 0.139 4.437 4.340 -0.071 0.000 0.240 78 L C 0.033 176.870 176.870 -0.056 0.000 1.232 78 L CA -0.986 53.813 54.840 -0.067 0.000 1.031 78 L CB -0.302 41.713 42.059 -0.074 0.000 1.338 78 L HN 0.451 8.523 8.230 -0.064 0.119 0.509 79 Q N 0.677 120.444 119.800 -0.056 0.000 2.286 79 Q HA -0.075 4.231 4.340 -0.055 0.000 0.265 79 Q C 0.802 176.786 176.000 -0.026 0.000 1.080 79 Q CA 0.569 56.342 55.803 -0.051 0.000 0.906 79 Q CB -0.088 28.611 28.738 -0.065 0.000 1.227 79 Q HN -0.269 7.882 8.270 -0.057 0.085 0.409 80 G N 2.579 111.379 108.800 -0.001 0.000 2.395 80 G HA2 -0.394 3.848 3.960 0.048 0.000 0.300 80 G HA3 -0.394 3.575 3.960 0.016 0.000 0.300 80 G C -1.573 173.333 174.900 0.009 0.000 0.998 80 G CA 0.347 45.459 45.100 0.020 0.000 1.046 80 G HN 0.371 8.668 8.290 0.011 0.000 0.513 81 A N -1.490 121.326 122.820 -0.007 0.000 2.303 81 A HA 0.192 4.492 4.320 -0.033 0.000 0.317 81 A C -0.856 176.712 177.584 -0.027 0.000 1.149 81 A CA -1.286 50.727 52.037 -0.040 0.000 0.822 81 A CB 1.825 20.774 19.000 -0.085 0.000 1.131 81 A HN -0.770 7.380 8.150 -0.007 -0.004 0.493 82 E N 2.523 122.698 120.200 -0.041 0.000 2.422 82 E HA -0.186 4.428 4.350 0.102 -0.203 0.260 82 E C 1.251 177.855 176.600 0.006 0.000 1.108 82 E CA 0.534 56.962 56.400 0.047 0.000 0.943 82 E CB 0.718 30.547 29.700 0.216 0.000 0.961 82 E HN 0.424 8.745 8.360 -0.064 0.000 0.443 83 H N 3.256 122.350 119.070 0.040 0.000 2.267 83 H HA -0.487 4.078 4.556 0.015 0.000 0.291 83 H C 1.452 176.785 175.328 0.009 0.000 1.094 83 H CA 5.830 61.899 56.048 0.036 0.000 1.227 83 H CB 0.317 30.122 29.762 0.072 0.000 1.351 83 H HN 0.802 9.256 8.280 0.289 0.000 0.483 84 H N -2.169 116.969 119.070 0.114 0.000 2.265 84 H HA -0.381 4.201 4.556 0.043 0.000 0.293 84 H C 1.839 177.165 175.328 -0.003 0.000 1.089 84 H CA 3.665 59.741 56.048 0.046 0.000 1.244 84 H CB -1.285 28.509 29.762 0.052 0.000 1.355 84 H HN 0.444 8.992 8.280 0.446 0.000 0.485 85 E N 0.782 120.357 120.200 -1.042 0.000 2.086 85 E HA -0.545 3.466 4.350 -0.565 0.000 0.200 85 E C 1.899 178.329 176.600 -0.283 0.000 1.012 85 E CA 3.164 59.174 56.400 -0.650 0.000 0.812 85 E CB -0.449 28.917 29.700 -0.557 0.000 0.743 85 E HN -0.247 7.065 8.360 -1.747 0.000 0.453 86 A N -0.603 122.072 122.820 -0.243 0.000 1.845 86 A HA -0.248 3.981 4.320 -0.150 0.000 0.215 86 A C 2.146 179.628 177.584 -0.170 0.000 1.195 86 A CA 3.172 55.097 52.037 -0.186 0.000 0.616 86 A CB -0.585 18.294 19.000 -0.201 0.000 0.832 86 A HN 0.167 8.092 8.150 -0.256 0.072 0.443 87 V N -0.191 119.604 119.914 -0.200 0.000 2.231 87 V HA -0.663 3.370 4.120 -0.145 0.000 0.250 87 V C 2.182 178.233 176.094 -0.072 0.000 1.058 87 V CA 5.187 67.407 62.300 -0.133 0.000 1.022 87 V CB -0.663 31.106 31.823 -0.091 0.000 0.640 87 V HN 0.553 8.476 8.190 -0.258 0.113 0.445 88 E N -1.270 118.899 120.200 -0.053 0.000 2.065 88 E HA -0.505 3.843 4.350 -0.004 0.000 0.201 88 E C 2.232 178.807 176.600 -0.041 0.000 1.016 88 E CA 3.373 59.758 56.400 -0.025 0.000 0.818 88 E CB -0.170 29.528 29.700 -0.003 0.000 0.749 88 E HN 0.520 8.725 8.360 -0.057 0.121 0.453 89 A N -0.471 122.310 122.820 -0.066 0.000 1.869 89 A HA -0.325 3.966 4.320 -0.047 0.000 0.218 89 A C 2.603 180.157 177.584 -0.049 0.000 1.203 89 A CA 3.015 55.016 52.037 -0.059 0.000 0.638 89 A CB -0.610 18.344 19.000 -0.076 0.000 0.831 89 A HN -0.117 7.921 8.150 -0.092 0.057 0.450 90 L N -2.913 118.275 121.223 -0.059 0.000 1.997 90 L HA -0.399 3.913 4.340 -0.047 0.000 0.216 90 L C 2.039 178.890 176.870 -0.033 0.000 1.074 90 L CA 2.884 57.695 54.840 -0.049 0.000 0.763 90 L CB -0.258 41.766 42.059 -0.058 0.000 0.890 90 L HN -0.127 8.058 8.230 -0.076 0.000 0.434 91 R N -3.760 116.723 120.500 -0.028 0.000 2.117 91 R HA -0.272 4.060 4.340 -0.014 0.000 0.243 91 R C 1.499 177.790 176.300 -0.014 0.000 1.143 91 R CA 2.091 58.181 56.100 -0.016 0.000 0.968 91 R CB 0.133 30.428 30.300 -0.008 0.000 0.863 91 R HN -0.256 7.934 8.270 -0.033 0.060 0.444 92 G N -2.585 106.204 108.800 -0.018 0.000 2.741 92 G HA2 0.053 4.007 3.960 -0.011 0.000 0.301 92 G HA3 0.053 4.004 3.960 -0.016 0.000 0.301 92 G C -1.904 172.985 174.900 -0.018 0.000 0.834 92 G CA -0.060 45.031 45.100 -0.015 0.000 1.683 92 G HN -0.215 7.950 8.290 -0.023 0.111 0.506 93 A N 4.138 126.949 122.820 -0.015 0.000 2.573 93 A HA 0.127 4.438 4.320 -0.015 0.000 0.299 93 A C -1.889 175.688 177.584 -0.012 0.000 1.060 93 A CA 0.126 52.154 52.037 -0.015 0.000 0.736 93 A CB 2.215 21.204 19.000 -0.019 0.000 1.280 93 A HN -0.737 7.406 8.150 -0.012 0.000 0.401 94 G N 0.653 109.447 108.800 -0.011 0.000 2.509 94 G HA2 0.134 4.089 3.960 -0.007 0.000 0.269 94 G HA3 0.134 4.089 3.960 -0.008 0.000 0.269 94 G C -0.277 174.618 174.900 -0.009 0.000 1.416 94 G CA -0.387 44.708 45.100 -0.008 0.000 1.052 94 G HN 0.153 8.436 8.290 -0.011 0.000 0.542 95 T N -1.070 113.480 114.554 -0.007 0.000 2.450 95 T HA -0.407 4.173 4.350 -0.007 -0.233 0.250 95 T C 0.832 175.527 174.700 -0.008 0.000 1.264 95 T CA 1.641 63.737 62.100 -0.007 0.000 1.191 95 T CB -0.019 68.846 68.868 -0.006 0.000 0.862 95 T HN -0.155 8.081 8.240 -0.006 0.000 0.411 96 A N 2.919 125.734 122.820 -0.008 0.000 2.451 96 A HA 0.206 4.731 4.320 -0.010 -0.211 0.266 96 A C -0.335 177.242 177.584 -0.012 0.000 1.119 96 A CA -0.021 52.010 52.037 -0.010 0.000 0.786 96 A CB 0.592 19.587 19.000 -0.009 0.000 1.061 96 A HN -0.215 7.930 8.150 -0.008 0.000 0.503 97 V N 5.450 125.355 119.914 -0.014 0.000 2.407 97 V HA 0.101 4.211 4.120 -0.017 0.000 0.291 97 V C -1.459 174.624 176.094 -0.018 0.000 1.018 97 V CA -0.772 61.518 62.300 -0.017 0.000 0.842 97 V CB 2.779 34.590 31.823 -0.019 0.000 0.996 97 V HN 1.176 9.221 8.190 -0.013 0.137 0.426 98 Q N 8.414 128.203 119.800 -0.019 0.000 2.257 98 Q HA 0.638 5.164 4.340 -0.018 -0.197 0.255 98 Q C -1.053 174.932 176.000 -0.025 0.000 0.920 98 Q CA -0.825 54.966 55.803 -0.019 0.000 0.927 98 Q CB 2.013 30.741 28.738 -0.017 0.000 1.229 98 Q HN 0.558 8.817 8.270 -0.019 0.000 0.433 99 M N 5.431 125.015 119.600 -0.026 0.000 2.151 99 M HA 0.398 5.002 4.480 -0.035 -0.145 0.290 99 M C -1.780 174.503 176.300 -0.028 0.000 0.965 99 M CA -0.797 54.484 55.300 -0.032 0.000 0.930 99 M CB 3.747 36.324 32.600 -0.038 0.000 1.560 99 M HN 1.155 9.316 8.290 -0.023 0.115 0.438 100 R N 6.596 127.079 120.500 -0.028 0.000 2.205 100 R HA 0.552 5.058 4.340 -0.008 -0.171 0.342 100 R C -1.436 174.854 176.300 -0.017 0.000 1.058 100 R CA -0.694 55.396 56.100 -0.016 0.000 0.904 100 R CB 0.881 31.172 30.300 -0.014 0.000 1.089 100 R HN 0.858 8.973 8.270 -0.034 0.134 0.471 101 V N 1.760 121.670 119.914 -0.006 0.000 2.966 101 V HA 0.485 4.716 4.120 -0.039 -0.135 0.317 101 V C -2.229 173.917 176.094 0.088 0.000 1.070 101 V CA -3.405 58.890 62.300 -0.009 0.000 1.008 101 V CB 2.427 34.222 31.823 -0.046 0.000 1.070 101 V HN 0.188 8.375 8.190 -0.005 0.000 0.457 102 W N 3.193 124.398 121.300 -0.159 0.000 2.532 102 W HA 0.748 5.534 4.660 -0.084 -0.177 0.321 102 W C -1.698 174.762 176.519 -0.100 0.000 1.037 102 W CA -1.496 55.777 57.345 -0.121 0.000 1.220 102 W CB 2.972 32.353 29.460 -0.132 0.000 1.361 102 W HN -0.005 8.180 8.180 0.051 0.026 0.468 103 R N 5.300 125.547 120.500 -0.422 0.000 2.692 103 R HA 0.394 4.459 4.340 -0.457 0.000 0.269 103 R C -2.444 173.576 176.300 -0.467 0.000 1.030 103 R CA -1.393 54.460 56.100 -0.412 0.000 0.882 103 R CB 4.378 34.564 30.300 -0.189 0.000 1.250 103 R HN 1.111 9.030 8.270 -0.417 0.101 0.465 104 E N 3.671 123.644 120.200 -0.378 0.000 2.283 104 E HA 0.084 4.236 4.350 -0.329 0.000 0.278 104 E C -0.964 175.537 176.600 -0.164 0.000 1.027 104 E CA -0.946 55.284 56.400 -0.284 0.000 0.843 104 E CB 1.594 31.151 29.700 -0.238 0.000 1.062 104 E HN 0.384 8.552 8.360 -0.319 0.000 0.401 105 S N 5.222 120.847 115.700 -0.125 0.000 2.946 105 S HA -0.323 4.102 4.470 -0.076 0.000 0.349 105 S C -0.087 174.474 174.600 -0.065 0.000 1.189 105 S CA 1.218 59.371 58.200 -0.079 0.000 1.285 105 S CB -0.242 62.925 63.200 -0.055 0.000 1.010 105 S HN 0.301 8.535 8.310 -0.128 0.000 0.538 106 G N 4.769 113.534 108.800 -0.059 0.000 2.592 106 G HA2 -0.157 3.782 3.960 -0.036 0.000 0.684 106 G HA3 -0.157 3.779 3.960 -0.040 0.000 0.684 106 G C -3.216 171.655 174.900 -0.048 0.000 1.291 106 G CA -0.886 44.187 45.100 -0.045 0.000 0.891 106 G HN -0.645 7.609 8.290 -0.061 0.000 0.544 107 P HA 0.163 4.566 4.420 -0.029 0.000 0.278 107 P C -1.206 176.076 177.300 -0.029 0.000 1.238 107 P CA -0.382 62.701 63.100 -0.028 0.000 0.794 107 P CB 0.655 32.345 31.700 -0.017 0.000 0.955 108 S N 4.639 120.324 115.700 -0.026 0.000 2.596 108 S HA 0.212 4.667 4.470 -0.026 0.000 0.318 108 S C 0.175 174.770 174.600 -0.009 0.000 1.097 108 S CA -0.327 57.859 58.200 -0.024 0.000 1.080 108 S CB 1.729 64.908 63.200 -0.035 0.000 0.991 108 S HN 0.077 8.375 8.310 -0.020 0.000 0.471 109 S N 4.132 119.828 115.700 -0.008 0.000 4.141 109 S HA -0.387 4.081 4.470 -0.004 0.000 0.443 109 S C 0.352 174.952 174.600 -0.000 0.000 1.849 109 S CA 1.488 59.687 58.200 -0.002 0.000 4.221 109 S CB -0.122 63.079 63.200 0.001 0.000 0.370 109 S HN 0.801 9.105 8.310 -0.011 0.000 0.455 110 G N 0.000 108.803 108.800 0.005 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 110 G CA 0.000 45.105 45.100 0.008 0.000 0.502 110 G HN 0.000 8.278 8.290 0.008 0.017 0.925