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 2cs8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPEL KCPVIGCDGQ GHISGKYTSH RTASGCPLAA KRQKENPLNG DATA SEQUENCE ASLSWKLNKQ ELPHCPLPGC NGLGHVNNVF VTHRSLSGCP LNAQVIKKGK DATA SEQUENCE VSSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.283 116.984 115.700 0.002 0.000 2.402 2 S HA 0.050 4.521 4.470 0.001 0.000 0.229 2 S C 0.302 174.903 174.600 0.002 0.000 1.021 2 S CA 1.039 59.240 58.200 0.002 0.000 0.974 2 S CB 0.547 63.747 63.200 0.002 0.000 0.800 2 S HN 0.021 8.332 8.310 0.002 0.000 0.484 3 S N 0.271 115.972 115.700 0.002 0.000 2.587 3 S HA 0.068 4.539 4.470 0.002 0.000 0.269 3 S C -0.937 173.664 174.600 0.002 0.000 1.154 3 S CA -0.631 57.570 58.200 0.002 0.000 0.824 3 S CB 1.417 64.618 63.200 0.002 0.000 1.118 3 S HN -0.591 7.701 8.310 0.002 0.020 0.462 4 G N -0.405 108.396 108.800 0.002 0.000 2.702 4 G HA2 0.339 4.301 3.960 0.003 0.000 0.254 4 G HA3 0.339 4.301 3.960 0.003 0.000 0.254 4 G C -1.547 173.355 174.900 0.003 0.000 1.380 4 G CA -0.724 44.378 45.100 0.003 0.000 1.042 4 G HN -0.074 8.218 8.290 0.002 0.000 0.557 5 S N -1.433 114.269 115.700 0.003 0.000 2.533 5 S HA 0.559 5.031 4.470 0.003 0.000 0.271 5 S C -1.146 173.456 174.600 0.003 0.000 1.143 5 S CA -0.508 57.694 58.200 0.003 0.000 0.891 5 S CB 2.960 66.162 63.200 0.004 0.000 1.105 5 S HN 0.381 8.693 8.310 0.003 0.000 0.468 6 S N 1.892 117.594 115.700 0.003 0.000 2.607 6 S HA 0.806 5.277 4.470 0.002 0.000 0.273 6 S C -1.877 172.724 174.600 0.002 0.000 1.148 6 S CA -0.440 57.761 58.200 0.002 0.000 0.833 6 S CB 1.724 64.925 63.200 0.002 0.000 1.130 6 S HN 0.787 9.099 8.310 0.002 0.000 0.470 7 G N 2.996 111.797 108.800 0.001 0.000 2.308 7 G HA2 0.221 4.181 3.960 0.000 0.000 0.288 7 G HA3 0.221 4.181 3.960 0.001 0.000 0.288 7 G C -3.199 171.701 174.900 -0.000 0.000 1.722 7 G CA -0.775 44.325 45.100 0.001 0.000 0.924 7 G HN 0.313 8.603 8.290 0.001 0.000 0.732 8 P HA 0.604 5.021 4.420 -0.004 0.000 0.272 8 P C -1.404 175.894 177.300 -0.003 0.000 1.223 8 P CA 0.096 63.194 63.100 -0.003 0.000 0.784 8 P CB 1.840 33.538 31.700 -0.004 0.000 0.923 9 E N -0.524 119.673 120.200 -0.006 0.000 2.446 9 E HA 0.180 4.528 4.350 -0.004 0.000 0.276 9 E C -0.940 175.655 176.600 -0.010 0.000 0.969 9 E CA -1.218 55.179 56.400 -0.006 0.000 0.800 9 E CB 2.131 31.829 29.700 -0.004 0.000 1.341 9 E HN -0.032 8.324 8.360 -0.008 0.000 0.460 10 L N 1.298 122.516 121.223 -0.009 0.000 2.510 10 L HA -0.160 4.174 4.340 -0.010 0.000 0.300 10 L C -0.110 176.747 176.870 -0.022 0.000 1.283 10 L CA 1.131 55.964 54.840 -0.012 0.000 0.834 10 L CB 0.432 42.486 42.059 -0.008 0.000 1.085 10 L HN 0.282 8.508 8.230 -0.006 0.000 0.545 11 K N -4.029 116.356 120.400 -0.025 0.000 2.546 11 K HA 0.224 4.504 4.320 -0.067 0.000 0.264 11 K C -1.258 175.319 176.600 -0.039 0.000 0.937 11 K CA -1.824 54.436 56.287 -0.045 0.000 0.833 11 K CB 2.271 34.748 32.500 -0.039 0.000 1.378 11 K HN -0.232 8.008 8.250 -0.017 0.000 0.432 12 C N 4.126 123.383 119.300 -0.072 0.000 2.551 12 C HA -0.046 4.437 4.460 0.038 0.000 0.400 12 C C -0.260 174.733 174.990 0.004 0.000 1.460 12 C CA -1.765 57.244 59.018 -0.016 0.000 1.447 12 C CB -1.169 26.541 27.740 -0.050 0.000 2.401 12 C HN 0.842 8.991 8.230 -0.135 0.000 0.623 13 P HA -0.113 4.308 4.420 0.002 0.000 0.234 13 P C -1.241 176.067 177.300 0.013 0.000 1.167 13 P CA 0.582 63.687 63.100 0.009 0.000 0.763 13 P CB 0.281 31.985 31.700 0.007 0.000 0.835 14 V N 0.962 120.892 119.914 0.027 0.000 2.397 14 V HA -0.178 3.952 4.120 0.016 0.000 0.262 14 V C -0.388 175.720 176.094 0.024 0.000 1.047 14 V CA 0.107 62.423 62.300 0.026 0.000 1.003 14 V CB -0.078 31.767 31.823 0.038 0.000 1.037 14 V HN -0.802 7.341 8.190 0.041 0.071 0.480 15 I N 7.832 128.411 120.570 0.014 0.000 2.948 15 I HA -0.349 3.826 4.170 0.010 0.000 0.290 15 I C 1.864 177.990 176.117 0.016 0.000 1.226 15 I CA 1.351 62.658 61.300 0.012 0.000 1.413 15 I CB -0.819 37.185 38.000 0.008 0.000 1.352 15 I HN 0.155 8.372 8.210 0.011 0.000 0.597 16 G N 6.312 115.121 108.800 0.014 0.000 2.396 16 G HA2 -0.276 3.692 3.960 0.014 0.000 0.242 16 G HA3 -0.276 3.693 3.960 0.016 0.000 0.242 16 G C -0.292 174.622 174.900 0.023 0.000 1.069 16 G CA 0.167 45.277 45.100 0.016 0.000 0.633 16 G HN 0.617 8.913 8.290 0.011 0.000 0.517 17 C N 1.380 120.700 119.300 0.033 0.000 2.745 17 C HA -0.000 4.494 4.460 0.057 0.000 0.387 17 C C 0.393 175.406 174.990 0.039 0.000 1.312 17 C CA 0.051 59.102 59.018 0.056 0.000 2.204 17 C CB 0.955 28.755 27.740 0.100 0.000 2.686 17 C HN -0.433 7.688 8.230 0.032 0.128 0.705 18 D N 1.144 121.574 120.400 0.051 0.000 2.392 18 D HA 0.017 4.660 4.640 0.004 0.000 0.206 18 D C 0.335 176.607 176.300 -0.047 0.000 1.046 18 D CA 0.345 54.354 54.000 0.016 0.000 0.865 18 D CB 0.699 41.518 40.800 0.033 0.000 0.969 18 D HN 0.309 8.733 8.370 0.090 0.000 0.509 19 G N -1.266 107.473 108.800 -0.102 0.000 2.268 19 G HA2 -0.436 2.929 3.960 -0.991 0.000 0.240 19 G HA3 -0.436 3.302 3.960 -0.370 0.000 0.240 19 G C -1.126 173.409 174.900 -0.609 0.000 1.010 19 G CA 0.124 44.894 45.100 -0.550 0.000 0.618 19 G HN -0.663 7.661 8.290 0.056 0.000 0.516 20 Q N 1.064 120.823 119.800 -0.067 0.000 2.306 20 Q HA -0.161 4.208 4.340 0.049 0.000 0.241 20 Q C 0.948 177.127 176.000 0.297 0.000 0.948 20 Q CA -0.173 55.682 55.803 0.087 0.000 0.886 20 Q CB 0.629 29.407 28.738 0.067 0.000 1.227 20 Q HN -0.205 7.954 8.270 -0.011 0.104 0.457 21 G N -0.257 108.713 108.800 0.283 0.000 2.685 21 G HA2 -0.313 3.770 3.960 0.204 0.000 0.387 21 G HA3 -0.313 3.759 3.960 0.186 0.000 0.387 21 G C -2.758 172.336 174.900 0.323 0.000 1.324 21 G CA -0.410 44.843 45.100 0.255 0.000 0.878 21 G HN -0.168 8.181 8.290 0.225 0.076 0.527 22 H N -0.090 119.020 119.070 0.067 0.000 3.086 22 H HA 0.430 5.074 4.556 -0.106 -0.151 0.353 22 H C -0.928 174.380 175.328 -0.034 0.000 1.134 22 H CA -0.378 55.674 56.048 0.007 0.000 1.248 22 H CB 3.224 33.072 29.762 0.143 0.000 1.878 22 H HN -0.005 8.379 8.280 0.174 0.000 0.527 23 I N 3.752 124.191 120.570 -0.219 0.000 2.800 23 I HA -0.400 3.724 4.170 -0.076 0.000 0.266 23 I C -0.615 175.561 176.117 0.098 0.000 1.249 23 I CA 1.859 63.109 61.300 -0.083 0.000 1.458 23 I CB 0.267 38.168 38.000 -0.164 0.000 1.093 23 I HN 0.046 7.882 8.210 -0.623 0.000 0.466 24 S N -1.818 114.094 115.700 0.354 0.000 2.404 24 S HA -0.019 4.553 4.470 0.170 0.000 0.223 24 S C 0.642 175.345 174.600 0.172 0.000 1.040 24 S CA 1.623 59.988 58.200 0.276 0.000 0.957 24 S CB 1.708 65.104 63.200 0.327 0.000 0.826 24 S HN -0.325 8.353 8.310 0.731 0.070 0.491 25 G N 0.564 109.483 108.800 0.197 0.000 2.424 25 G HA2 -0.329 3.697 3.960 0.110 0.000 0.207 25 G HA3 -0.329 3.675 3.960 0.073 0.000 0.207 25 G C -0.232 174.706 174.900 0.064 0.000 1.061 25 G CA 0.074 45.239 45.100 0.109 0.000 0.657 25 G HN -0.190 8.204 8.290 0.316 0.086 0.508 26 K N -0.750 119.661 120.400 0.018 0.000 2.032 26 K HA -0.205 4.044 4.320 -0.118 0.000 0.209 26 K C 0.299 176.770 176.600 -0.215 0.000 1.048 26 K CA 1.329 57.534 56.287 -0.137 0.000 0.927 26 K CB 0.130 32.484 32.500 -0.243 0.000 0.712 26 K HN -0.073 8.138 8.250 0.056 0.072 0.441 27 Y N -2.978 117.238 120.300 -0.139 0.000 2.309 27 Y HA -0.020 4.492 4.550 -0.064 0.000 0.327 27 Y C 0.076 176.013 175.900 0.063 0.000 1.172 27 Y CA -0.326 57.719 58.100 -0.091 0.000 1.280 27 Y CB 0.856 39.153 38.460 -0.272 0.000 1.234 27 Y HN -0.408 7.948 8.280 0.127 0.000 0.512 28 T N -1.758 112.916 114.554 0.200 0.000 3.264 28 T HA 0.050 4.506 4.350 0.177 0.000 0.257 28 T C -1.124 173.696 174.700 0.200 0.000 0.976 28 T CA -0.635 61.567 62.100 0.169 0.000 0.908 28 T CB 0.070 68.993 68.868 0.091 0.000 1.082 28 T HN 0.153 8.490 8.240 0.163 0.000 0.567 29 S N 1.830 117.706 115.700 0.293 0.000 2.611 29 S HA 0.219 4.797 4.470 0.228 0.029 0.270 29 S C -1.954 172.858 174.600 0.353 0.000 1.131 29 S CA 0.115 58.465 58.200 0.250 0.000 0.826 29 S CB 3.351 66.631 63.200 0.132 0.000 1.095 29 S HN -0.476 7.975 8.310 0.382 0.088 0.461 30 H N 0.176 119.297 119.070 0.085 0.000 3.068 30 H HA 0.419 5.014 4.556 0.066 0.000 0.342 30 H C -2.694 172.635 175.328 0.001 0.000 1.284 30 H CA -0.649 55.419 56.048 0.033 0.000 1.181 30 H CB 1.740 31.459 29.762 -0.072 0.000 1.898 30 H HN 0.688 8.881 8.280 -0.145 0.000 0.540 31 R N -1.760 118.745 120.500 0.007 0.000 2.590 31 R HA 0.318 4.658 4.340 -0.122 -0.073 0.410 31 R C -1.650 174.657 176.300 0.011 0.000 1.010 31 R CA -0.445 55.629 56.100 -0.043 0.000 1.155 31 R CB 0.608 30.890 30.300 -0.030 0.000 1.455 31 R HN 0.347 8.666 8.270 0.081 0.000 0.567 32 T N -7.467 107.128 114.554 0.067 0.000 2.864 32 T HA 0.264 4.630 4.350 0.027 0.000 0.299 32 T C -1.242 173.489 174.700 0.052 0.000 1.166 32 T CA -2.518 59.606 62.100 0.041 0.000 1.007 32 T CB 3.054 71.928 68.868 0.009 0.000 1.219 32 T HN -0.995 7.324 8.240 0.132 0.000 0.506 33 A N 1.391 124.219 122.820 0.014 0.000 1.897 33 A HA -0.208 4.114 4.320 0.004 0.000 0.215 33 A C 2.151 179.700 177.584 -0.058 0.000 1.181 33 A CA 2.503 54.533 52.037 -0.011 0.000 0.620 33 A CB -0.846 18.148 19.000 -0.010 0.000 0.821 33 A HN 0.541 8.696 8.150 0.008 0.000 0.443 34 S N -1.080 114.588 115.700 -0.053 0.000 2.387 34 S HA -0.228 4.206 4.470 -0.060 0.000 0.230 34 S C 1.477 175.996 174.600 -0.136 0.000 1.035 34 S CA 2.032 60.191 58.200 -0.069 0.000 1.014 34 S CB -0.519 62.656 63.200 -0.042 0.000 0.836 34 S HN -0.099 8.192 8.310 -0.032 0.000 0.466 35 G N -1.139 107.544 108.800 -0.194 0.000 3.126 35 G HA2 0.148 3.806 3.960 -0.503 0.000 0.224 35 G HA3 0.148 3.806 3.960 -0.502 0.000 0.224 35 G C -1.326 173.205 174.900 -0.614 0.000 1.142 35 G CA -0.867 43.951 45.100 -0.470 0.000 0.759 35 G HN -0.659 7.542 8.290 -0.120 0.016 0.550 36 C N 3.297 122.356 119.300 -0.403 0.000 2.540 36 C HA 0.435 4.100 4.460 -1.325 0.000 0.377 36 C C -0.884 173.845 174.990 -0.435 0.000 1.274 36 C CA -3.036 55.647 59.018 -0.558 0.000 1.718 36 C CB -0.615 27.031 27.740 -0.156 0.000 2.391 36 C HN -0.141 7.726 8.230 -0.227 0.227 0.565 37 P HA -0.156 4.143 4.420 -0.202 0.000 0.219 37 P C 0.828 178.041 177.300 -0.145 0.000 1.150 37 P CA 1.929 64.877 63.100 -0.254 0.000 0.814 37 P CB 0.363 31.941 31.700 -0.204 0.000 0.787 38 L N -1.736 119.410 121.223 -0.129 0.000 2.056 38 L HA -0.215 4.104 4.340 -0.034 0.000 0.207 38 L C 1.040 177.884 176.870 -0.044 0.000 1.078 38 L CA 2.629 57.440 54.840 -0.049 0.000 0.749 38 L CB -0.369 41.690 42.059 -0.001 0.000 0.901 38 L HN -0.355 7.737 8.230 -0.193 0.022 0.433 39 A N -2.329 120.456 122.820 -0.058 0.000 2.070 39 A HA -0.290 4.015 4.320 -0.025 0.000 0.220 39 A C 1.260 178.817 177.584 -0.045 0.000 1.159 39 A CA 2.842 54.854 52.037 -0.043 0.000 0.656 39 A CB -0.967 18.006 19.000 -0.045 0.000 0.800 39 A HN -0.593 7.507 8.150 -0.084 0.000 0.453 40 A N -2.966 119.818 122.820 -0.061 0.000 1.943 40 A HA -0.050 4.246 4.320 -0.039 0.000 0.213 40 A C 1.977 179.541 177.584 -0.033 0.000 1.181 40 A CA 2.420 54.428 52.037 -0.048 0.000 0.653 40 A CB -0.500 18.464 19.000 -0.060 0.000 0.833 40 A HN -0.734 7.214 8.150 -0.083 0.153 0.451 41 K N -1.097 119.283 120.400 -0.033 0.000 2.152 41 K HA -0.344 3.966 4.320 -0.017 0.000 0.206 41 K C 2.375 178.967 176.600 -0.013 0.000 1.048 41 K CA 2.771 59.047 56.287 -0.020 0.000 0.933 41 K CB -0.207 32.283 32.500 -0.017 0.000 0.721 41 K HN -0.210 7.929 8.250 -0.045 0.084 0.447 42 R N -3.161 117.330 120.500 -0.014 0.000 2.056 42 R HA -0.250 4.087 4.340 -0.006 0.000 0.227 42 R C 1.962 178.257 176.300 -0.009 0.000 1.149 42 R CA 2.326 58.421 56.100 -0.009 0.000 0.937 42 R CB 0.039 30.334 30.300 -0.008 0.000 0.835 42 R HN -0.724 7.513 8.270 -0.019 0.022 0.430 43 Q N -2.363 117.430 119.800 -0.012 0.000 2.173 43 Q HA -0.250 4.085 4.340 -0.008 0.000 0.208 43 Q C 0.715 176.710 176.000 -0.009 0.000 0.989 43 Q CA 2.013 57.810 55.803 -0.010 0.000 0.872 43 Q CB 0.164 28.894 28.738 -0.013 0.000 0.909 43 Q HN -0.391 7.870 8.270 -0.015 0.000 0.420 44 K N -0.191 120.203 120.400 -0.010 0.000 2.168 44 K HA 0.053 4.369 4.320 -0.006 0.000 0.239 44 K C -1.587 175.010 176.600 -0.005 0.000 0.999 44 K CA -1.442 54.840 56.287 -0.007 0.000 0.900 44 K CB 1.479 33.974 32.500 -0.008 0.000 1.111 44 K HN -0.415 7.807 8.250 -0.012 0.020 0.452 45 E N 1.575 121.774 120.200 -0.003 0.000 2.675 45 E HA 0.118 4.467 4.350 -0.002 0.000 0.236 45 E C -1.481 175.119 176.600 -0.000 0.000 1.059 45 E CA -0.519 55.880 56.400 -0.001 0.000 0.775 45 E CB -0.072 29.627 29.700 -0.001 0.000 1.356 45 E HN 0.209 8.567 8.360 -0.003 0.000 0.403 46 N N 5.627 124.327 118.700 -0.000 0.000 2.804 46 N HA 0.345 5.086 4.740 0.002 0.000 0.251 46 N C -1.186 174.326 175.510 0.003 0.000 1.250 46 N CA -3.446 49.605 53.050 0.001 0.000 0.820 46 N CB 0.179 38.667 38.487 0.001 0.000 1.156 46 N HN 0.201 8.580 8.380 -0.001 0.000 0.512 47 P HA -0.002 4.421 4.420 0.005 0.000 0.239 47 P C -0.229 177.074 177.300 0.006 0.000 1.184 47 P CA 0.030 63.133 63.100 0.005 0.000 0.760 47 P CB 0.398 32.100 31.700 0.004 0.000 0.884 48 L N -1.699 119.527 121.223 0.005 0.000 1.997 48 L HA -0.383 3.960 4.340 0.005 0.000 0.227 48 L C -0.008 176.866 176.870 0.007 0.000 1.087 48 L CA 2.192 57.035 54.840 0.006 0.000 0.797 48 L CB -0.028 42.035 42.059 0.005 0.000 0.902 48 L HN -0.320 7.813 8.230 0.004 0.100 0.441 49 N N -2.278 116.427 118.700 0.008 0.000 2.530 49 N HA -0.006 4.740 4.740 0.010 0.000 0.277 49 N C -1.455 174.062 175.510 0.012 0.000 1.168 49 N CA 0.365 53.421 53.050 0.010 0.000 0.979 49 N CB 0.875 39.369 38.487 0.011 0.000 1.141 49 N HN -0.439 7.946 8.380 0.008 0.000 0.459 50 G N -0.749 108.060 108.800 0.014 0.000 1.932 50 G HA2 -0.066 3.904 3.960 0.017 0.000 0.260 50 G HA3 -0.066 3.903 3.960 0.015 0.000 0.260 50 G C -1.811 173.100 174.900 0.020 0.000 1.708 50 G CA -0.192 44.918 45.100 0.016 0.000 0.912 50 G HN -0.107 8.192 8.290 0.014 0.000 0.710 51 A N 4.460 127.294 122.820 0.024 0.000 2.318 51 A HA 0.411 4.749 4.320 0.030 0.000 0.317 51 A C -0.656 176.951 177.584 0.037 0.000 1.159 51 A CA -0.459 51.595 52.037 0.030 0.000 0.799 51 A CB 1.008 20.025 19.000 0.028 0.000 1.194 51 A HN 0.115 8.279 8.150 0.023 0.000 0.479 52 S N 1.970 117.698 115.700 0.047 0.000 2.547 52 S HA 0.166 4.667 4.470 0.051 0.000 0.281 52 S C -0.760 173.894 174.600 0.089 0.000 1.118 52 S CA -0.681 57.552 58.200 0.055 0.000 0.947 52 S CB 1.540 64.764 63.200 0.040 0.000 1.053 52 S HN 0.153 8.492 8.310 0.048 0.000 0.482 53 L N 5.043 126.329 121.223 0.106 0.000 2.505 53 L HA 0.015 4.516 4.340 0.269 0.000 0.275 53 L C -0.247 176.721 176.870 0.163 0.000 1.264 53 L CA 0.007 54.962 54.840 0.191 0.000 1.148 53 L CB -2.126 40.033 42.059 0.167 0.000 1.377 53 L HN 0.435 8.713 8.230 0.080 0.000 0.442 54 S N 4.571 120.397 115.700 0.209 0.000 2.567 54 S HA 0.235 4.745 4.470 0.066 0.000 0.262 54 S C -1.147 173.621 174.600 0.279 0.000 1.237 54 S CA -0.068 58.221 58.200 0.149 0.000 1.093 54 S CB 0.349 63.608 63.200 0.099 0.000 1.095 54 S HN 0.033 8.458 8.310 0.224 0.019 0.489 55 W N 3.976 125.275 121.300 -0.001 0.000 4.199 55 W HA -0.007 4.652 4.660 -0.001 0.000 0.288 55 W C -1.747 174.772 176.519 0.000 0.000 1.244 55 W CA -0.131 57.214 57.345 -0.000 0.000 1.309 55 W CB 0.234 29.694 29.460 0.000 0.000 1.199 55 W HN -0.379 7.762 8.180 -0.064 0.000 0.485 56 K N 0.856 121.213 120.400 -0.071 0.000 3.071 56 K HA -0.334 3.934 4.320 -0.086 0.000 0.265 56 K C -1.720 174.668 176.600 -0.352 0.000 1.060 56 K CA 0.512 56.656 56.287 -0.238 0.000 0.767 56 K CB -1.422 30.848 32.500 -0.383 0.000 1.241 56 K HN 0.253 8.561 8.250 0.097 0.000 0.486 57 L N -0.860 120.220 121.223 -0.239 0.000 2.283 57 L HA 0.167 4.359 4.340 -0.247 0.000 0.281 57 L C -0.232 176.567 176.870 -0.117 0.000 1.033 57 L CA -0.900 53.819 54.840 -0.202 0.000 0.848 57 L CB -1.254 40.701 42.059 -0.173 0.000 1.226 57 L HN -0.264 7.861 8.230 -0.157 0.010 0.429 58 N N 3.057 121.693 118.700 -0.107 0.000 2.080 58 N HA -0.180 4.524 4.740 -0.060 0.000 0.189 58 N C 0.263 175.737 175.510 -0.060 0.000 1.036 58 N CA 1.516 54.523 53.050 -0.071 0.000 0.846 58 N CB 0.177 38.627 38.487 -0.062 0.000 1.015 58 N HN 0.153 8.455 8.380 -0.130 0.000 0.423 59 K N 0.590 120.952 120.400 -0.063 0.000 2.244 59 K HA 0.098 4.390 4.320 -0.048 0.000 0.263 59 K C -0.991 175.577 176.600 -0.055 0.000 1.103 59 K CA -0.173 56.082 56.287 -0.053 0.000 0.966 59 K CB -1.223 31.251 32.500 -0.044 0.000 1.429 59 K HN 0.052 8.258 8.250 -0.073 0.000 0.434 60 Q N 3.535 123.305 119.800 -0.050 0.000 2.674 60 Q HA 0.210 4.522 4.340 -0.045 0.000 0.249 60 Q C -1.108 174.869 176.000 -0.039 0.000 1.011 60 Q CA -0.251 55.525 55.803 -0.045 0.000 0.734 60 Q CB -0.119 28.592 28.738 -0.046 0.000 1.201 60 Q HN 0.325 8.566 8.270 -0.048 0.000 0.498 61 E N 0.623 120.799 120.200 -0.039 0.000 2.392 61 E HA 0.160 4.488 4.350 -0.037 0.000 0.281 61 E C -1.703 174.874 176.600 -0.039 0.000 1.088 61 E CA -0.630 55.746 56.400 -0.040 0.000 0.850 61 E CB 0.550 30.222 29.700 -0.048 0.000 1.267 61 E HN 0.046 8.383 8.360 -0.038 0.000 0.438 62 L N 1.238 122.437 121.223 -0.039 0.000 2.360 62 L HA 0.457 4.776 4.340 -0.034 0.000 0.271 62 L C -1.209 175.637 176.870 -0.040 0.000 1.057 62 L CA -1.729 53.090 54.840 -0.035 0.000 0.803 62 L CB -0.237 41.809 42.059 -0.022 0.000 1.207 62 L HN 0.122 8.327 8.230 -0.042 0.000 0.445 63 P HA 0.042 4.426 4.420 -0.060 0.000 0.274 63 P C -1.793 175.526 177.300 0.032 0.000 1.260 63 P CA -0.343 62.721 63.100 -0.060 0.000 0.793 63 P CB 0.789 32.392 31.700 -0.161 0.000 1.048 64 H N -0.872 118.132 119.070 -0.110 0.000 2.348 64 H HA 0.184 4.708 4.556 -0.053 0.000 0.232 64 H C -1.636 173.662 175.328 -0.050 0.000 1.419 64 H CA -0.799 55.211 56.048 -0.064 0.000 1.416 64 H CB 0.229 29.966 29.762 -0.041 0.000 1.510 64 H HN 0.275 8.566 8.280 0.017 0.000 0.507 65 C N 2.913 122.174 119.300 -0.065 0.000 2.382 65 C HA 0.335 4.778 4.460 -0.029 0.000 0.327 65 C C -0.903 174.043 174.990 -0.073 0.000 1.250 65 C CA -4.541 54.449 59.018 -0.047 0.000 1.707 65 C CB 1.051 28.805 27.740 0.023 0.000 2.272 65 C HN 0.080 8.291 8.230 -0.032 0.000 0.506 66 P HA -0.083 4.278 4.420 -0.100 0.000 0.216 66 P C -0.591 176.691 177.300 -0.029 0.000 1.153 66 P CA 0.833 63.890 63.100 -0.072 0.000 0.844 66 P CB 0.444 32.103 31.700 -0.068 0.000 0.787 67 L N 0.776 121.996 121.223 -0.005 0.000 2.578 67 L HA -0.115 4.224 4.340 -0.003 0.000 0.279 67 L C -0.037 176.837 176.870 0.008 0.000 1.227 67 L CA -0.744 54.099 54.840 0.006 0.000 0.900 67 L CB -1.260 40.813 42.059 0.022 0.000 1.144 67 L HN -0.534 7.699 8.230 0.005 0.000 0.496 68 P HA 0.022 4.443 4.420 0.003 0.000 0.214 68 P C 0.781 178.087 177.300 0.010 0.000 1.162 68 P CA 1.385 64.488 63.100 0.005 0.000 0.874 68 P CB 0.512 32.213 31.700 0.002 0.000 0.784 69 G N -0.827 107.980 108.800 0.012 0.000 2.408 69 G HA2 -0.167 3.800 3.960 0.013 0.000 0.217 69 G HA3 -0.167 3.801 3.960 0.014 0.000 0.217 69 G C -0.348 174.567 174.900 0.024 0.000 1.150 69 G CA 0.010 45.119 45.100 0.015 0.000 0.776 69 G HN -0.046 8.250 8.290 0.009 0.000 0.542 70 C N 0.401 119.722 119.300 0.035 0.000 2.634 70 C HA -0.127 4.371 4.460 0.063 0.000 0.418 70 C C -0.366 174.654 174.990 0.049 0.000 1.373 70 C CA 0.370 59.425 59.018 0.062 0.000 1.756 70 C CB -0.110 27.690 27.740 0.101 0.000 2.589 70 C HN -0.164 8.084 8.230 0.030 0.000 0.602 71 N N 5.818 124.547 118.700 0.048 0.000 2.327 71 N HA -0.024 4.718 4.740 0.003 0.000 0.231 71 N C 0.780 176.267 175.510 -0.039 0.000 1.130 71 N CA -1.065 51.992 53.050 0.012 0.000 0.845 71 N CB -0.367 38.129 38.487 0.016 0.000 1.073 71 N HN 0.130 8.551 8.380 0.068 0.000 0.496 72 G N -2.285 106.466 108.800 -0.082 0.000 2.233 72 G HA2 -0.378 3.050 3.960 -0.887 0.000 0.270 72 G HA3 -0.378 3.353 3.960 -0.382 0.000 0.270 72 G C -1.185 173.405 174.900 -0.516 0.000 1.011 72 G CA 0.815 45.620 45.100 -0.492 0.000 0.762 72 G HN 0.246 8.445 8.290 0.023 0.105 0.511 73 L N -0.592 120.616 121.223 -0.025 0.000 2.296 73 L HA 0.127 4.606 4.340 0.051 -0.108 0.286 73 L C -0.197 176.855 176.870 0.304 0.000 1.023 73 L CA -0.811 54.093 54.840 0.106 0.000 0.812 73 L CB 1.173 43.273 42.059 0.069 0.000 1.223 73 L HN -1.038 7.344 8.230 0.088 -0.099 0.421 74 G N 2.523 111.537 108.800 0.355 0.000 2.353 74 G HA2 -0.105 3.987 3.960 0.220 0.000 0.615 74 G HA3 -0.105 3.970 3.960 0.193 0.000 0.615 74 G C -2.744 172.355 174.900 0.332 0.000 1.280 74 G CA -0.552 44.718 45.100 0.283 0.000 1.000 74 G HN -0.098 8.322 8.290 0.313 0.057 0.516 75 H N -0.580 118.534 119.070 0.074 0.000 3.140 75 H HA 0.465 5.217 4.556 -0.024 -0.210 0.336 75 H C 1.146 176.472 175.328 -0.003 0.000 1.142 75 H CA -0.258 55.818 56.048 0.047 0.000 1.308 75 H CB 3.273 33.143 29.762 0.180 0.000 1.970 75 H HN -0.221 8.156 8.280 0.161 0.000 0.521 76 V N 3.479 123.375 119.914 -0.031 0.000 2.343 76 V HA -0.332 3.780 4.120 -0.013 0.000 0.247 76 V C 0.998 177.182 176.094 0.150 0.000 1.051 76 V CA 3.495 65.811 62.300 0.027 0.000 1.036 76 V CB -0.040 31.754 31.823 -0.048 0.000 0.654 76 V HN 0.539 8.500 8.190 -0.382 0.000 0.451 77 N N 0.354 119.268 118.700 0.357 0.000 2.585 77 N HA -0.131 4.679 4.740 0.116 0.000 0.188 77 N C -0.412 175.144 175.510 0.076 0.000 1.102 77 N CA 0.365 53.526 53.050 0.186 0.000 0.920 77 N CB 0.139 38.713 38.487 0.145 0.000 0.963 77 N HN -0.485 8.363 8.380 0.781 0.000 0.447 78 N N -4.385 114.380 118.700 0.108 0.000 2.714 78 N HA -0.462 4.384 4.740 0.066 -0.066 0.253 78 N C -1.100 174.384 175.510 -0.044 0.000 1.024 78 N CA 1.203 54.276 53.050 0.038 0.000 0.726 78 N CB -1.030 37.466 38.487 0.015 0.000 0.908 78 N HN -0.167 8.109 8.380 0.198 0.222 0.542 79 V N -8.156 111.693 119.914 -0.108 0.000 3.141 79 V HA 0.146 4.119 4.120 -0.245 0.000 0.225 79 V C -0.327 175.529 176.094 -0.396 0.000 1.352 79 V CA 1.328 63.436 62.300 -0.321 0.000 1.316 79 V CB 1.222 32.727 31.823 -0.531 0.000 1.126 79 V HN -0.200 7.971 8.190 -0.031 0.000 0.493 80 F N -0.382 119.515 119.950 -0.089 0.000 2.377 80 F HA 0.268 4.777 4.527 -0.031 0.000 0.335 80 F C 0.364 176.202 175.800 0.063 0.000 1.099 80 F CA -0.504 57.477 58.000 -0.031 0.000 1.072 80 F CB 1.368 40.324 39.000 -0.074 0.000 1.417 80 F HN -0.613 7.626 8.300 -0.102 0.000 0.495 81 V N -6.196 113.910 119.914 0.321 0.000 3.252 81 V HA 0.242 4.485 4.120 0.205 0.000 0.320 81 V C -1.225 174.991 176.094 0.204 0.000 1.459 81 V CA -0.235 62.193 62.300 0.213 0.000 1.095 81 V CB 0.644 32.548 31.823 0.134 0.000 0.997 81 V HN 0.162 8.578 8.190 0.377 0.000 0.469 82 T N -2.461 112.239 114.554 0.243 0.000 2.906 82 T HA 0.453 4.856 4.350 0.088 0.000 0.295 82 T C -0.698 174.153 174.700 0.252 0.000 1.075 82 T CA -1.292 60.895 62.100 0.146 0.000 1.005 82 T CB 2.972 71.861 68.868 0.035 0.000 1.136 82 T HN -0.686 7.688 8.240 0.320 0.057 0.498 83 H N -0.670 118.437 119.070 0.062 0.000 3.159 83 H HA 0.269 4.852 4.556 0.044 0.000 0.313 83 H C -2.609 172.724 175.328 0.008 0.000 1.071 83 H CA 0.022 56.083 56.048 0.023 0.000 1.451 83 H CB 1.902 31.629 29.762 -0.058 0.000 2.075 83 H HN 0.025 8.187 8.280 -0.197 0.000 0.443 84 R N 3.859 124.382 120.500 0.039 0.000 3.130 84 R HA 0.208 4.603 4.340 -0.009 -0.060 0.348 84 R C -1.494 174.857 176.300 0.085 0.000 1.241 84 R CA -0.882 55.245 56.100 0.045 0.000 1.141 84 R CB -0.054 30.286 30.300 0.067 0.000 1.453 84 R HN 0.336 8.652 8.270 0.077 0.000 0.590 85 S N -2.698 113.070 115.700 0.114 0.000 2.627 85 S HA 0.100 4.576 4.470 0.011 0.000 0.268 85 S C -0.967 173.663 174.600 0.050 0.000 1.130 85 S CA -0.636 57.597 58.200 0.054 0.000 0.819 85 S CB 1.748 64.968 63.200 0.033 0.000 1.100 85 S HN -0.596 7.784 8.310 0.232 0.070 0.465 86 L N 2.042 123.260 121.223 -0.009 0.000 1.988 86 L HA -0.206 4.109 4.340 -0.040 0.000 0.207 86 L C 1.891 178.711 176.870 -0.084 0.000 1.071 86 L CA 2.954 57.768 54.840 -0.042 0.000 0.744 86 L CB -0.018 42.018 42.059 -0.039 0.000 0.893 86 L HN 0.431 8.652 8.230 -0.016 0.000 0.433 87 S N -1.094 114.569 115.700 -0.062 0.000 2.421 87 S HA -0.327 4.106 4.470 -0.062 0.000 0.239 87 S C 1.076 175.588 174.600 -0.147 0.000 1.054 87 S CA 2.331 60.488 58.200 -0.071 0.000 1.035 87 S CB -0.487 62.694 63.200 -0.031 0.000 0.840 87 S HN 0.258 8.544 8.310 -0.039 0.000 0.475 88 G N -2.110 106.564 108.800 -0.210 0.000 2.539 88 G HA2 0.015 3.574 3.960 -0.669 0.000 0.215 88 G HA3 0.015 3.698 3.960 -0.461 0.000 0.215 88 G C -1.115 173.428 174.900 -0.595 0.000 1.141 88 G CA -0.274 44.527 45.100 -0.498 0.000 0.806 88 G HN -0.345 7.843 8.290 -0.124 0.027 0.533 89 C N 3.674 122.670 119.300 -0.507 0.000 2.616 89 C HA 0.045 3.469 4.460 -1.727 0.000 0.402 89 C C -0.732 173.995 174.990 -0.438 0.000 1.436 89 C CA -1.889 56.681 59.018 -0.747 0.000 1.521 89 C CB -1.003 26.546 27.740 -0.317 0.000 2.413 89 C HN -0.071 7.870 8.230 -0.273 0.126 0.617 90 P HA -0.102 4.226 4.420 -0.153 0.000 0.221 90 P C 0.465 177.691 177.300 -0.123 0.000 1.150 90 P CA 2.058 65.043 63.100 -0.192 0.000 0.800 90 P CB 0.338 31.967 31.700 -0.120 0.000 0.787 91 L N -3.412 117.736 121.223 -0.125 0.000 2.418 91 L HA -0.170 4.143 4.340 -0.045 0.000 0.218 91 L C 1.732 178.566 176.870 -0.060 0.000 1.125 91 L CA 2.000 56.802 54.840 -0.063 0.000 0.835 91 L CB -0.358 41.683 42.059 -0.030 0.000 0.953 91 L HN -0.301 7.795 8.230 -0.183 0.025 0.454 92 N N -1.031 117.617 118.700 -0.087 0.000 2.368 92 N HA -0.144 4.569 4.740 -0.046 0.000 0.176 92 N C 1.036 176.510 175.510 -0.060 0.000 1.021 92 N CA 2.543 55.553 53.050 -0.066 0.000 0.888 92 N CB 0.368 38.811 38.487 -0.074 0.000 0.995 92 N HN -0.820 7.318 8.380 -0.135 0.161 0.437 93 A N -0.184 122.592 122.820 -0.074 0.000 1.841 93 A HA -0.245 4.045 4.320 -0.049 0.000 0.214 93 A C 2.293 179.855 177.584 -0.038 0.000 1.195 93 A CA 3.108 55.112 52.037 -0.055 0.000 0.611 93 A CB -0.643 18.320 19.000 -0.061 0.000 0.835 93 A HN -0.469 7.621 8.150 -0.100 0.000 0.443 94 Q N -2.976 116.803 119.800 -0.036 0.000 2.112 94 Q HA -0.343 3.984 4.340 -0.020 0.000 0.206 94 Q C 1.527 177.514 176.000 -0.021 0.000 0.987 94 Q CA 2.510 58.298 55.803 -0.024 0.000 0.858 94 Q CB -1.024 27.701 28.738 -0.022 0.000 0.905 94 Q HN -0.623 7.620 8.270 -0.045 0.000 0.420 95 V N -2.817 117.083 119.914 -0.024 0.000 2.332 95 V HA -0.257 3.854 4.120 -0.015 0.000 0.248 95 V C 0.683 176.766 176.094 -0.017 0.000 1.055 95 V CA 1.929 64.217 62.300 -0.019 0.000 1.038 95 V CB -0.144 31.667 31.823 -0.020 0.000 0.651 95 V HN -0.581 7.583 8.190 -0.030 0.009 0.450 96 I N 0.172 120.730 120.570 -0.020 0.000 2.996 96 I HA -0.354 3.806 4.170 -0.017 0.000 0.310 96 I C -0.474 175.635 176.117 -0.013 0.000 1.225 96 I CA 0.865 62.155 61.300 -0.017 0.000 1.442 96 I CB -1.218 36.771 38.000 -0.019 0.000 1.334 96 I HN -0.701 7.393 8.210 -0.025 0.102 0.550 97 K N 6.408 126.801 120.400 -0.011 0.000 2.578 97 K HA 0.078 4.393 4.320 -0.008 0.000 0.263 97 K C -1.912 174.683 176.600 -0.008 0.000 0.973 97 K CA -0.242 56.040 56.287 -0.009 0.000 0.909 97 K CB 2.051 34.546 32.500 -0.008 0.000 1.326 97 K HN -0.350 7.893 8.250 -0.011 0.000 0.440 98 K N 5.778 126.174 120.400 -0.007 0.000 2.292 98 K HA 0.233 4.549 4.320 -0.006 0.000 0.270 98 K C -0.329 176.268 176.600 -0.005 0.000 1.062 98 K CA 0.076 56.360 56.287 -0.006 0.000 0.916 98 K CB -0.193 32.304 32.500 -0.005 0.000 1.166 98 K HN 0.491 8.737 8.250 -0.007 0.000 0.458 99 G N 4.275 113.072 108.800 -0.005 0.000 2.338 99 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.115 99 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.115 99 G C -0.588 174.309 174.900 -0.004 0.000 1.053 99 G CA -0.481 44.616 45.100 -0.004 0.000 0.733 99 G HN 0.439 8.726 8.290 -0.005 0.000 0.482 100 K N 1.483 121.880 120.400 -0.004 0.000 2.054 100 K HA 0.004 4.321 4.320 -0.004 0.000 0.242 100 K C 0.100 176.698 176.600 -0.004 0.000 1.157 100 K CA -0.216 56.069 56.287 -0.004 0.000 1.079 100 K CB -1.137 31.360 32.500 -0.005 0.000 1.331 100 K HN -0.052 8.195 8.250 -0.005 0.000 0.317 101 V N 3.059 122.971 119.914 -0.003 0.000 2.236 101 V HA -0.450 3.668 4.120 -0.003 0.000 0.255 101 V C 0.255 176.347 176.094 -0.003 0.000 1.068 101 V CA 2.406 64.704 62.300 -0.003 0.000 1.044 101 V CB -0.250 31.571 31.823 -0.003 0.000 0.653 101 V HN -0.049 8.116 8.190 -0.003 0.024 0.448 102 S N -1.328 114.370 115.700 -0.003 0.000 2.498 102 S HA -0.070 4.398 4.470 -0.002 0.000 0.281 102 S C -0.720 173.878 174.600 -0.003 0.000 1.265 102 S CA 0.657 58.855 58.200 -0.003 0.000 1.071 102 S CB 0.283 63.482 63.200 -0.003 0.000 0.894 102 S HN -0.282 8.026 8.310 -0.003 0.000 0.491 103 S N 5.478 121.176 115.700 -0.003 0.000 2.779 103 S HA 0.092 4.560 4.470 -0.003 0.000 0.293 103 S C -0.407 174.191 174.600 -0.003 0.000 1.150 103 S CA 0.220 58.419 58.200 -0.003 0.000 1.057 103 S CB 1.404 64.603 63.200 -0.003 0.000 1.021 103 S HN 0.027 8.336 8.310 -0.002 0.000 0.485 104 G N 5.390 114.188 108.800 -0.003 0.000 2.800 104 G HA2 0.423 4.382 3.960 -0.002 0.000 0.340 104 G HA3 0.423 4.382 3.960 -0.002 0.000 0.340 104 G C -0.951 173.947 174.900 -0.002 0.000 1.089 104 G CA -1.939 43.160 45.100 -0.002 0.000 1.144 104 G HN 0.188 8.476 8.290 -0.003 0.000 0.461 105 P HA -0.029 4.389 4.420 -0.003 0.000 0.217 105 P C -0.016 177.283 177.300 -0.002 0.000 1.151 105 P CA -0.222 62.877 63.100 -0.002 0.000 0.828 105 P CB 0.362 32.061 31.700 -0.002 0.000 0.788 106 S N 0.131 115.830 115.700 -0.002 0.000 2.593 106 S HA -0.259 4.210 4.470 -0.002 0.000 0.300 106 S C -0.427 174.172 174.600 -0.002 0.000 1.267 106 S CA 0.298 58.497 58.200 -0.002 0.000 1.065 106 S CB 0.772 63.971 63.200 -0.001 0.000 0.807 106 S HN -0.264 8.045 8.310 -0.002 0.000 0.499 107 S N 2.695 118.394 115.700 -0.002 0.000 2.525 107 S HA 0.132 4.601 4.470 -0.002 0.000 0.242 107 S C 0.088 174.688 174.600 -0.001 0.000 1.164 107 S CA -0.715 57.484 58.200 -0.001 0.000 1.154 107 S CB 0.270 63.469 63.200 -0.002 0.000 0.875 107 S HN 0.245 8.554 8.310 -0.001 0.000 0.482 108 G N 0.000 108.799 108.800 -0.001 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 108 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 108 G HN 0.000 8.223 8.290 -0.001 0.066 0.925