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 2dlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQLE VLQDIADLTV KAAEQAVFKC EVSDEKVTGK WYKNGVEVRP DATA SEQUENCE SKRITISHVG RFHKLVIDDV RPEDEGDYTF VPDGYALSLS AKLNFLEIKV DATA SEQUENCE SGPSSG 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N 1.034 116.738 115.700 0.007 0.000 2.473 2 S HA 0.279 4.753 4.470 0.006 0.000 0.307 2 S C 0.443 175.048 174.600 0.008 0.000 1.094 2 S CA -0.678 57.525 58.200 0.006 0.000 1.070 2 S CB 2.151 65.354 63.200 0.006 0.000 1.019 2 S HN -0.215 8.099 8.310 0.007 0.000 0.480 3 S N 0.842 116.546 115.700 0.008 0.000 3.425 3 S HA -0.354 4.122 4.470 0.009 0.000 0.377 3 S C 0.327 174.933 174.600 0.011 0.000 0.989 3 S CA -0.065 58.141 58.200 0.009 0.000 1.183 3 S CB -0.281 62.924 63.200 0.008 0.000 0.908 3 S HN 0.462 8.776 8.310 0.007 0.000 0.472 4 G N 0.836 109.643 108.800 0.012 0.000 2.727 4 G HA2 -0.037 3.932 3.960 0.016 0.000 0.203 4 G HA3 -0.037 3.931 3.960 0.014 0.000 0.203 4 G C 0.518 175.429 174.900 0.019 0.000 1.117 4 G CA 0.074 45.183 45.100 0.015 0.000 0.817 4 G HN -0.195 8.088 8.290 0.011 0.014 0.553 5 S N 0.633 116.343 115.700 0.017 0.000 2.335 5 S HA 0.009 4.493 4.470 0.024 0.000 0.217 5 S C -0.047 174.568 174.600 0.025 0.000 1.032 5 S CA 0.557 58.770 58.200 0.020 0.000 0.985 5 S CB -0.125 63.084 63.200 0.015 0.000 0.896 5 S HN -0.338 7.980 8.310 0.014 0.000 0.445 6 S N 3.228 118.939 115.700 0.019 0.000 2.784 6 S HA -0.179 4.302 4.470 0.019 0.000 0.322 6 S C -0.121 174.492 174.600 0.022 0.000 1.234 6 S CA 0.798 59.009 58.200 0.018 0.000 1.064 6 S CB 0.166 63.373 63.200 0.012 0.000 0.787 6 S HN -0.295 8.024 8.310 0.015 0.000 0.506 7 G N 1.993 110.809 108.800 0.027 0.000 2.368 7 G HA2 -0.017 3.950 3.960 0.010 0.000 0.301 7 G HA3 -0.017 3.962 3.960 0.031 0.000 0.301 7 G C -2.391 172.532 174.900 0.040 0.000 1.640 7 G CA -0.487 44.629 45.100 0.026 0.000 0.941 7 G HN -0.323 7.984 8.290 0.028 0.000 0.695 8 Q N -0.759 119.042 119.800 0.002 0.000 2.320 8 Q HA 0.302 4.677 4.340 0.059 0.000 0.272 8 Q C -1.589 174.302 176.000 -0.181 0.000 1.023 8 Q CA -1.049 54.739 55.803 -0.026 0.000 0.855 8 Q CB 2.202 30.933 28.738 -0.010 0.000 1.367 8 Q HN -0.017 8.241 8.270 -0.020 0.000 0.406 9 L N 2.134 123.061 121.223 -0.494 0.000 2.498 9 L HA -0.185 3.861 4.340 -0.491 0.000 0.293 9 L C -0.507 176.157 176.870 -0.344 0.000 1.271 9 L CA 1.765 56.204 54.840 -0.669 0.000 0.831 9 L CB 0.664 41.827 42.059 -1.492 0.000 1.091 9 L HN 0.306 8.162 8.230 -0.623 0.000 0.535 10 E N 2.006 122.050 120.200 -0.259 0.000 2.431 10 E HA 0.212 4.476 4.350 -0.143 0.000 0.268 10 E C -1.423 175.091 176.600 -0.144 0.000 0.953 10 E CA -1.323 54.981 56.400 -0.160 0.000 0.810 10 E CB 2.413 32.045 29.700 -0.113 0.000 1.369 10 E HN -0.114 8.082 8.360 -0.273 0.000 0.440 11 V N 1.244 121.095 119.914 -0.103 0.000 2.305 11 V HA 0.211 4.260 4.120 -0.118 0.000 0.275 11 V C -0.552 175.495 176.094 -0.078 0.000 1.020 11 V CA -0.973 61.270 62.300 -0.094 0.000 0.811 11 V CB -0.195 31.587 31.823 -0.069 0.000 1.031 11 V HN 0.396 8.534 8.190 -0.087 0.000 0.439 12 L N 5.980 127.146 121.223 -0.096 0.000 2.095 12 L HA -0.005 4.306 4.340 -0.048 0.000 0.204 12 L C 0.429 177.272 176.870 -0.044 0.000 1.080 12 L CA 1.110 55.908 54.840 -0.069 0.000 0.759 12 L CB 0.315 42.322 42.059 -0.088 0.000 0.914 12 L HN -0.000 8.153 8.230 -0.128 0.000 0.439 13 Q N -1.586 118.175 119.800 -0.064 0.000 2.292 13 Q HA 0.211 4.555 4.340 0.007 0.000 0.270 13 Q C -1.960 174.027 176.000 -0.021 0.000 1.024 13 Q CA -0.869 54.925 55.803 -0.015 0.000 0.768 13 Q CB 3.251 32.007 28.738 0.031 0.000 1.250 13 Q HN -0.325 7.769 8.270 -0.114 0.107 0.447 14 D N 6.369 126.774 120.400 0.009 0.000 2.332 14 D HA 0.184 4.820 4.640 -0.007 0.000 0.252 14 D C -0.532 175.809 176.300 0.069 0.000 1.050 14 D CA -0.793 53.219 54.000 0.019 0.000 0.970 14 D CB 2.457 43.269 40.800 0.019 0.000 1.141 14 D HN 0.003 8.384 8.370 0.018 0.000 0.485 15 I N -5.678 114.949 120.570 0.096 0.000 2.428 15 I HA 0.185 4.474 4.170 0.198 0.000 0.296 15 I C -0.653 175.555 176.117 0.151 0.000 0.985 15 I CA -0.787 60.617 61.300 0.173 0.000 1.260 15 I CB 1.532 39.675 38.000 0.238 0.000 1.389 15 I HN -0.060 8.191 8.210 0.069 0.000 0.484 16 A N 4.705 127.637 122.820 0.186 0.000 2.330 16 A HA 0.380 4.769 4.320 0.116 0.000 0.329 16 A C -0.574 177.135 177.584 0.209 0.000 1.135 16 A CA -1.200 50.926 52.037 0.149 0.000 0.817 16 A CB 2.161 21.224 19.000 0.104 0.000 1.269 16 A HN -0.071 8.212 8.150 0.223 0.000 0.469 17 D N -1.236 119.256 120.400 0.154 0.000 2.548 17 D HA -0.276 4.587 4.640 0.200 -0.103 0.231 17 D C -0.788 175.617 176.300 0.174 0.000 1.142 17 D CA 0.572 54.673 54.000 0.170 0.000 0.866 17 D CB 0.070 40.935 40.800 0.109 0.000 1.190 17 D HN 0.021 8.460 8.370 0.114 0.000 0.469 18 L N 2.323 123.668 121.223 0.204 0.000 2.343 18 L HA 0.363 4.702 4.340 -0.002 0.000 0.278 18 L C -1.030 175.853 176.870 0.022 0.000 0.996 18 L CA -0.671 54.194 54.840 0.043 0.000 0.831 18 L CB 2.930 44.872 42.059 -0.194 0.000 1.232 18 L HN -0.167 8.223 8.230 0.266 0.000 0.413 19 T N 7.979 122.527 114.554 -0.010 0.000 2.729 19 T HA 0.165 4.689 4.350 0.014 -0.166 0.296 19 T C -0.611 174.054 174.700 -0.057 0.000 0.928 19 T CA 0.494 62.585 62.100 -0.016 0.000 1.045 19 T CB -0.266 68.591 68.868 -0.018 0.000 0.902 19 T HN 0.316 8.543 8.240 -0.021 0.000 0.500 20 V N 1.933 121.812 119.914 -0.058 0.000 3.078 20 V HA 0.697 4.752 4.120 -0.107 0.000 0.311 20 V C -2.390 173.585 176.094 -0.199 0.000 1.138 20 V CA -2.861 59.381 62.300 -0.098 0.000 1.007 20 V CB 3.893 35.677 31.823 -0.065 0.000 1.045 20 V HN 0.786 8.964 8.190 -0.020 0.000 0.432 21 K N -0.843 119.410 120.400 -0.244 0.000 2.295 21 K HA 0.627 4.679 4.320 -0.796 -0.209 0.239 21 K C -0.721 175.677 176.600 -0.337 0.000 0.991 21 K CA -2.294 53.724 56.287 -0.448 0.000 0.845 21 K CB 3.049 35.368 32.500 -0.301 0.000 1.197 21 K HN 0.002 8.153 8.250 -0.165 0.000 0.441 22 A N 0.852 123.407 122.820 -0.441 0.000 2.603 22 A HA -0.362 4.433 4.320 0.392 -0.240 0.235 22 A C 0.760 178.363 177.584 0.033 0.000 1.035 22 A CA 1.239 53.310 52.037 0.056 0.000 0.755 22 A CB -0.043 19.065 19.000 0.180 0.000 0.954 22 A HN -0.298 7.358 8.150 -0.824 0.000 0.511 23 A N -0.017 122.854 122.820 0.086 0.000 2.815 23 A HA -0.442 3.907 4.320 0.049 0.000 0.292 23 A C -1.700 175.887 177.584 0.006 0.000 1.457 23 A CA 0.534 52.594 52.037 0.039 0.000 0.735 23 A CB -0.736 18.277 19.000 0.023 0.000 1.056 23 A HN 0.196 8.438 8.150 0.154 0.000 0.474 24 E N -2.410 117.795 120.200 0.009 0.000 2.431 24 E HA 0.206 4.536 4.350 -0.033 0.000 0.268 24 E C -1.628 174.956 176.600 -0.026 0.000 0.953 24 E CA -1.355 55.031 56.400 -0.025 0.000 0.810 24 E CB 2.704 32.373 29.700 -0.052 0.000 1.369 24 E HN -0.094 8.381 8.360 0.043 -0.090 0.440 25 Q N -0.056 119.709 119.800 -0.059 0.000 2.333 25 Q HA 0.470 5.011 4.340 -0.059 -0.235 0.265 25 Q C -1.319 174.598 176.000 -0.139 0.000 0.989 25 Q CA -1.635 54.120 55.803 -0.080 0.000 0.842 25 Q CB 2.056 30.746 28.738 -0.079 0.000 1.262 25 Q HN 0.306 8.535 8.270 -0.068 0.000 0.451 26 A N 7.792 130.512 122.820 -0.166 0.000 2.271 26 A HA 0.500 4.595 4.320 -0.375 0.000 0.317 26 A C -2.228 175.095 177.584 -0.435 0.000 1.245 26 A CA -1.510 50.331 52.037 -0.327 0.000 0.857 26 A CB 1.620 20.463 19.000 -0.260 0.000 1.175 26 A HN 0.306 8.389 8.150 -0.112 0.000 0.512 27 V N 2.510 122.069 119.914 -0.591 0.000 2.555 27 V HA 0.642 4.804 4.120 -0.367 -0.262 0.302 27 V C -0.977 174.683 176.094 -0.723 0.000 1.038 27 V CA -1.641 60.365 62.300 -0.490 0.000 0.887 27 V CB 2.485 34.145 31.823 -0.272 0.000 0.991 27 V HN 0.220 8.044 8.190 -0.610 0.000 0.434 28 F N 6.070 125.892 119.950 -0.212 0.000 2.499 28 F HA 0.313 4.807 4.527 -0.056 0.000 0.333 28 F C -1.505 174.312 175.800 0.028 0.000 1.138 28 F CA -1.180 56.746 58.000 -0.125 0.000 0.945 28 F CB 2.950 41.817 39.000 -0.221 0.000 1.181 28 F HN -0.198 7.974 8.300 -0.214 0.000 0.435 29 K N 4.878 125.438 120.400 0.268 0.000 2.259 29 K HA 1.189 5.992 4.320 0.330 -0.285 0.249 29 K C -1.283 175.476 176.600 0.266 0.000 0.942 29 K CA -2.199 54.253 56.287 0.276 0.000 0.816 29 K CB 3.818 36.435 32.500 0.194 0.000 1.155 29 K HN 0.276 8.659 8.250 0.221 0.000 0.428 30 C N -0.952 118.480 119.300 0.221 0.000 3.340 30 C HA 0.309 4.822 4.460 0.088 0.000 0.333 30 C C -2.665 172.264 174.990 -0.100 0.000 1.464 30 C CA -2.703 56.347 59.018 0.052 0.000 1.337 30 C CB 3.591 31.270 27.740 -0.101 0.000 1.740 30 C HN 0.060 8.453 8.230 0.272 0.000 0.450 31 E N 0.252 120.300 120.200 -0.252 0.000 2.263 31 E HA 0.840 4.794 4.350 -0.993 -0.200 0.268 31 E C -1.036 175.347 176.600 -0.363 0.000 0.884 31 E CA -1.780 54.287 56.400 -0.554 0.000 0.766 31 E CB 3.869 33.301 29.700 -0.447 0.000 1.196 31 E HN 0.314 8.462 8.360 -0.163 0.114 0.416 32 V N 1.585 121.278 119.914 -0.368 0.000 2.960 32 V HA 0.608 4.609 4.120 -0.198 0.000 0.315 32 V C -1.074 174.917 176.094 -0.171 0.000 1.087 32 V CA -3.213 58.956 62.300 -0.219 0.000 0.982 32 V CB 2.922 34.651 31.823 -0.156 0.000 1.039 32 V HN -0.016 7.884 8.190 -0.484 0.000 0.437 33 S N 3.609 119.225 115.700 -0.140 0.000 3.122 33 S HA -0.047 4.372 4.470 -0.085 0.000 0.249 33 S C -1.066 173.494 174.600 -0.067 0.000 1.334 33 S CA -0.180 57.959 58.200 -0.102 0.000 1.251 33 S CB -1.020 62.115 63.200 -0.108 0.000 1.034 33 S HN 0.280 8.494 8.310 -0.160 0.000 0.478 34 D N -0.703 119.680 120.400 -0.028 0.000 2.734 34 D HA 0.072 4.739 4.640 0.044 0.000 0.224 34 D C -2.089 174.264 176.300 0.089 0.000 1.222 34 D CA -0.034 53.993 54.000 0.045 0.000 0.761 34 D CB 2.460 43.316 40.800 0.094 0.000 1.569 34 D HN -0.505 7.724 8.370 -0.050 0.111 0.477 35 E N 2.398 122.657 120.200 0.099 0.000 2.413 35 E HA 0.040 4.475 4.350 0.142 0.000 0.203 35 E C 0.342 177.007 176.600 0.107 0.000 0.957 35 E CA 0.512 56.980 56.400 0.113 0.000 0.950 35 E CB 0.679 30.431 29.700 0.086 0.000 0.957 35 E HN 0.252 8.664 8.360 0.086 0.000 0.497 36 K N -0.585 119.876 120.400 0.103 0.000 2.458 36 K HA -0.018 4.326 4.320 0.040 0.000 0.194 36 K C -0.484 176.192 176.600 0.126 0.000 1.024 36 K CA -0.188 56.147 56.287 0.081 0.000 1.108 36 K CB -0.099 32.439 32.500 0.064 0.000 0.846 36 K HN -0.642 7.892 8.250 0.106 -0.220 0.518 37 V N -1.532 118.511 119.914 0.215 0.000 3.036 37 V HA -0.088 4.166 4.120 0.224 0.000 0.308 37 V C -1.345 174.974 176.094 0.375 0.000 1.070 37 V CA -0.748 61.729 62.300 0.294 0.000 1.056 37 V CB 1.696 33.762 31.823 0.405 0.000 1.084 37 V HN -0.800 7.433 8.190 0.218 0.088 0.471 38 T N 4.510 119.280 114.554 0.359 0.000 3.041 38 T HA 0.175 4.992 4.350 0.778 0.000 0.321 38 T C -1.892 172.986 174.700 0.296 0.000 1.184 38 T CA -1.240 61.139 62.100 0.464 0.000 1.050 38 T CB 1.268 70.323 68.868 0.311 0.000 1.159 38 T HN 0.236 8.632 8.240 0.261 0.000 0.469 39 G N 2.550 111.551 108.800 0.336 0.000 2.921 39 G HA2 0.502 4.394 3.960 -0.249 0.000 0.291 39 G HA3 0.502 3.849 3.960 -1.118 -0.058 0.291 39 G C -2.377 172.358 174.900 -0.275 0.000 1.370 39 G CA -0.710 44.201 45.100 -0.315 0.000 0.847 39 G HN -0.051 8.647 8.290 0.680 0.000 0.532 40 K N -0.871 119.158 120.400 -0.618 0.000 2.435 40 K HA 0.418 4.688 4.320 -0.083 0.000 0.251 40 K C -1.426 174.854 176.600 -0.534 0.000 0.954 40 K CA -1.167 54.889 56.287 -0.385 0.000 0.820 40 K CB 4.255 36.519 32.500 -0.394 0.000 1.292 40 K HN -0.462 7.285 8.250 -0.839 0.000 0.436 41 W N 0.043 121.230 121.300 -0.188 0.000 2.322 41 W HA 0.049 4.775 4.660 0.111 0.000 0.307 41 W C -0.640 175.651 176.519 -0.380 0.000 1.220 41 W CA -0.517 56.782 57.345 -0.077 0.000 1.210 41 W CB 0.707 30.226 29.460 0.099 0.000 1.223 41 W HN 0.603 8.921 8.180 0.230 0.000 0.511 42 Y N 2.301 122.659 120.300 0.097 0.000 2.341 42 Y HA 0.526 5.262 4.550 -0.029 -0.204 0.338 42 Y C -0.979 174.832 175.900 -0.149 0.000 0.965 42 Y CA -1.545 56.534 58.100 -0.035 0.000 1.108 42 Y CB 3.010 41.430 38.460 -0.066 0.000 1.180 42 Y HN 0.674 9.126 8.280 0.287 0.000 0.458 43 K N 5.870 126.204 120.400 -0.111 0.000 2.339 43 K HA 0.225 4.482 4.320 -0.434 -0.197 0.264 43 K C -0.434 176.094 176.600 -0.120 0.000 0.986 43 K CA -1.514 54.584 56.287 -0.315 0.000 0.866 43 K CB 1.203 33.395 32.500 -0.514 0.000 1.103 43 K HN 0.321 8.439 8.250 -0.051 0.102 0.441 44 N N 5.107 123.762 118.700 -0.076 0.000 2.678 44 N HA -0.356 4.376 4.740 -0.013 0.000 0.249 44 N C -0.026 175.475 175.510 -0.014 0.000 1.119 44 N CA 0.841 53.874 53.050 -0.027 0.000 0.718 44 N CB -1.438 37.035 38.487 -0.023 0.000 1.060 44 N HN 0.931 9.147 8.380 -0.085 0.113 0.552 45 G N -3.854 104.949 108.800 0.004 0.000 2.356 45 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.233 45 G HA3 -0.438 3.515 3.960 -0.013 0.000 0.233 45 G C -1.795 173.139 174.900 0.057 0.000 1.105 45 G CA 0.310 45.417 45.100 0.013 0.000 0.861 45 G HN 0.341 8.596 8.290 0.016 0.044 0.493 46 V N -1.852 118.128 119.914 0.110 0.000 2.655 46 V HA 0.054 4.232 4.120 0.096 0.000 0.301 46 V C -1.132 175.014 176.094 0.088 0.000 1.082 46 V CA -1.070 61.282 62.300 0.087 0.000 0.899 46 V CB 3.516 35.345 31.823 0.009 0.000 1.014 46 V HN -0.561 7.787 8.190 0.132 -0.079 0.429 47 E N 8.103 128.350 120.200 0.079 0.000 2.463 47 E HA -0.200 3.882 4.350 -0.446 0.000 0.248 47 E C -0.615 175.918 176.600 -0.112 0.000 1.106 47 E CA 0.715 57.040 56.400 -0.124 0.000 0.946 47 E CB -0.129 29.542 29.700 -0.049 0.000 0.971 47 E HN 0.332 8.763 8.360 0.118 0.000 0.478 48 V N 7.798 127.624 119.914 -0.147 0.000 2.470 48 V HA -0.115 3.983 4.120 -0.037 0.000 0.276 48 V C -0.612 175.479 176.094 -0.005 0.000 1.040 48 V CA 0.915 63.188 62.300 -0.044 0.000 1.008 48 V CB -0.235 31.595 31.823 0.011 0.000 0.990 48 V HN 0.559 8.590 8.190 -0.265 0.000 0.477 49 R N 7.552 128.056 120.500 0.006 0.000 2.637 49 R HA 0.445 4.805 4.340 0.034 0.000 0.291 49 R C -2.288 174.029 176.300 0.029 0.000 0.963 49 R CA -3.956 52.157 56.100 0.022 0.000 0.901 49 R CB 0.548 30.856 30.300 0.013 0.000 1.160 49 R HN 0.114 8.385 8.270 0.001 0.000 0.457 50 P HA 0.043 4.479 4.420 0.026 0.000 0.272 50 P C -1.077 176.237 177.300 0.024 0.000 1.223 50 P CA -0.485 62.634 63.100 0.032 0.000 0.784 50 P CB 0.735 32.460 31.700 0.042 0.000 0.923 51 S N 0.601 116.312 115.700 0.019 0.000 2.752 51 S HA 0.214 4.694 4.470 0.017 0.000 0.284 51 S C -0.875 173.733 174.600 0.013 0.000 1.189 51 S CA -1.131 57.079 58.200 0.016 0.000 0.835 51 S CB 2.369 65.578 63.200 0.015 0.000 1.192 51 S HN -0.485 7.728 8.310 0.018 0.108 0.506 52 K N 0.015 120.422 120.400 0.012 0.000 2.242 52 K HA -0.244 4.082 4.320 0.009 0.000 0.206 52 K C 0.609 177.214 176.600 0.008 0.000 1.045 52 K CA 2.272 58.565 56.287 0.010 0.000 0.930 52 K CB 0.112 32.617 32.500 0.009 0.000 0.726 52 K HN 0.117 8.374 8.250 0.012 0.000 0.462 53 R N -4.167 116.339 120.500 0.009 0.000 2.056 53 R HA -0.075 4.268 4.340 0.005 0.000 0.215 53 R C 0.181 176.483 176.300 0.005 0.000 1.205 53 R CA 0.254 56.359 56.100 0.008 0.000 1.020 53 R CB 0.145 30.453 30.300 0.013 0.000 0.911 53 R HN -0.312 7.923 8.270 0.012 0.043 0.451 54 I N -0.048 120.528 120.570 0.009 0.000 2.710 54 I HA 0.022 4.381 4.170 -0.003 -0.191 0.286 54 I C -0.122 175.995 176.117 0.000 0.000 1.181 54 I CA 1.101 62.403 61.300 0.004 0.000 1.430 54 I CB 0.153 38.161 38.000 0.013 0.000 1.367 54 I HN -0.223 7.996 8.210 0.014 0.000 0.577 55 T N 9.966 124.512 114.554 -0.013 0.000 2.890 55 T HA 0.337 4.693 4.350 0.009 0.000 0.295 55 T C -1.544 173.149 174.700 -0.012 0.000 0.993 55 T CA -0.498 61.599 62.100 -0.005 0.000 0.979 55 T CB 1.737 70.600 68.868 -0.007 0.000 0.967 55 T HN 0.083 8.198 8.240 -0.028 0.108 0.441 56 I N 7.791 128.373 120.570 0.019 0.000 2.339 56 I HA 0.291 4.615 4.170 0.003 -0.152 0.290 56 I C -0.674 175.491 176.117 0.079 0.000 0.994 56 I CA -0.832 60.496 61.300 0.046 0.000 1.191 56 I CB 1.412 39.477 38.000 0.108 0.000 1.343 56 I HN 0.432 8.662 8.210 0.034 0.000 0.458 57 S N 7.129 122.876 115.700 0.078 0.000 2.482 57 S HA 0.335 4.864 4.470 0.099 0.000 0.303 57 S C -2.083 172.582 174.600 0.108 0.000 1.091 57 S CA -1.084 57.170 58.200 0.090 0.000 1.057 57 S CB 2.491 65.727 63.200 0.058 0.000 1.031 57 S HN -0.131 8.218 8.310 0.065 0.000 0.485 58 H N 7.006 126.094 119.070 0.030 0.000 2.541 58 H HA 0.240 4.744 4.556 -0.086 0.000 0.316 58 H C -0.712 174.609 175.328 -0.013 0.000 1.043 58 H CA -0.876 55.151 56.048 -0.035 0.000 1.232 58 H CB 1.339 31.069 29.762 -0.052 0.000 1.406 58 H HN 0.400 8.795 8.280 0.191 0.000 0.469 59 V N 9.422 129.481 119.914 0.241 0.000 2.349 59 V HA 0.132 4.341 4.120 0.149 0.000 0.284 59 V C -0.228 176.033 176.094 0.278 0.000 1.014 59 V CA -1.184 61.236 62.300 0.200 0.000 0.826 59 V CB 0.231 32.130 31.823 0.127 0.000 1.009 59 V HN 0.439 8.726 8.190 0.162 0.000 0.431 60 G N 7.695 116.621 108.800 0.209 0.000 2.698 60 G HA2 -0.482 3.555 3.960 0.129 0.000 0.337 60 G HA3 -0.482 3.616 3.960 0.231 0.000 0.337 60 G C -0.493 174.564 174.900 0.261 0.000 1.286 60 G CA 1.626 46.851 45.100 0.209 0.000 1.000 60 G HN 0.418 8.791 8.290 0.137 0.000 0.547 61 R N 2.723 123.385 120.500 0.269 0.000 3.081 61 R HA 0.192 4.709 4.340 0.146 -0.089 0.280 61 R C -1.249 174.933 176.300 -0.198 0.000 1.372 61 R CA -0.735 55.403 56.100 0.064 0.000 1.242 61 R CB -0.934 29.317 30.300 -0.081 0.000 1.316 61 R HN 0.189 8.671 8.270 0.353 0.000 0.585 62 F N -1.480 118.561 119.950 0.152 0.000 2.561 62 F HA 0.494 5.301 4.527 0.173 -0.176 0.313 62 F C -1.382 174.461 175.800 0.071 0.000 1.126 62 F CA -1.606 56.479 58.000 0.142 0.000 0.918 62 F CB 4.089 43.139 39.000 0.083 0.000 1.199 62 F HN 0.317 8.627 8.300 0.367 0.210 0.444 63 H N 2.259 121.363 119.070 0.057 0.000 2.469 63 H HA 0.576 5.117 4.556 -0.025 0.000 0.342 63 H C -1.443 174.048 175.328 0.270 0.000 1.115 63 H CA -1.160 54.918 56.048 0.050 0.000 1.204 63 H CB 3.341 32.995 29.762 -0.180 0.000 1.492 63 H HN 0.301 8.794 8.280 0.356 0.000 0.499 64 K N 2.054 122.636 120.400 0.303 0.000 2.318 64 K HA 0.676 5.288 4.320 0.149 -0.202 0.249 64 K C -1.970 174.604 176.600 -0.042 0.000 0.942 64 K CA -2.353 54.016 56.287 0.137 0.000 0.808 64 K CB 3.911 36.450 32.500 0.066 0.000 1.189 64 K HN 0.076 8.462 8.250 0.227 0.000 0.428 65 L N 5.197 126.257 121.223 -0.273 0.000 2.504 65 L HA 0.307 4.452 4.340 -0.326 0.000 0.265 65 L C -2.583 174.140 176.870 -0.244 0.000 0.975 65 L CA -0.144 54.430 54.840 -0.444 0.000 0.864 65 L CB 2.449 43.826 42.059 -1.137 0.000 1.212 65 L HN -0.052 8.056 8.230 -0.204 0.000 0.416 66 V N 8.000 127.824 119.914 -0.150 0.000 2.539 66 V HA 0.561 4.799 4.120 -0.147 -0.206 0.292 66 V C -0.631 175.422 176.094 -0.068 0.000 1.045 66 V CA -1.066 61.167 62.300 -0.112 0.000 0.945 66 V CB 1.900 33.677 31.823 -0.077 0.000 0.993 66 V HN 0.632 8.747 8.190 -0.125 0.000 0.464 67 I N 6.482 127.018 120.570 -0.057 0.000 2.503 67 I HA 0.119 4.294 4.170 0.008 0.000 0.282 67 I C -1.791 174.324 176.117 -0.004 0.000 1.059 67 I CA -1.031 60.267 61.300 -0.004 0.000 1.081 67 I CB 2.164 40.193 38.000 0.048 0.000 1.210 67 I HN -0.179 7.977 8.210 -0.091 0.000 0.450 68 D N 7.514 127.916 120.400 0.003 0.000 2.312 68 D HA 0.098 4.845 4.640 -0.005 -0.110 0.248 68 D C 0.326 176.641 176.300 0.026 0.000 1.086 68 D CA 0.721 54.724 54.000 0.005 0.000 0.948 68 D CB 1.130 41.930 40.800 0.000 0.000 1.162 68 D HN 0.112 8.484 8.370 0.004 0.000 0.446 69 D N -0.975 119.442 120.400 0.029 0.000 2.705 69 D HA -0.374 4.295 4.640 0.047 0.000 0.240 69 D C -0.005 176.345 176.300 0.084 0.000 1.137 69 D CA 0.579 54.608 54.000 0.049 0.000 0.677 69 D CB -0.366 40.457 40.800 0.038 0.000 1.049 69 D HN 0.231 8.612 8.370 0.018 0.000 0.427 70 V N -1.462 118.515 119.914 0.106 0.000 2.644 70 V HA -0.372 3.842 4.120 0.155 0.000 0.303 70 V C -0.064 176.203 176.094 0.288 0.000 1.058 70 V CA 2.129 64.541 62.300 0.188 0.000 1.228 70 V CB 0.004 31.948 31.823 0.200 0.000 0.861 70 V HN -0.579 7.721 8.190 0.073 -0.066 0.484 71 R N 7.369 127.963 120.500 0.158 0.000 2.828 71 R HA 0.420 4.790 4.340 0.051 0.000 0.264 71 R C -1.220 174.696 176.300 -0.639 0.000 1.022 71 R CA -2.944 53.119 56.100 -0.062 0.000 1.021 71 R CB -0.094 30.165 30.300 -0.069 0.000 1.163 71 R HN -0.316 8.028 8.270 0.123 0.000 0.494 72 P HA -0.004 2.684 4.420 -2.886 0.000 0.239 72 P C -0.633 176.317 177.300 -0.584 0.000 1.184 72 P CA 0.975 63.146 63.100 -1.549 0.000 0.760 72 P CB -0.191 30.954 31.700 -0.926 0.000 0.884 73 E N -4.940 115.055 120.200 -0.341 0.000 2.460 73 E HA -0.056 4.213 4.350 -0.135 0.000 0.200 73 E C -0.272 176.293 176.600 -0.059 0.000 1.011 73 E CA 0.176 56.486 56.400 -0.150 0.000 0.912 73 E CB -0.072 29.568 29.700 -0.100 0.000 0.953 73 E HN -0.099 7.942 8.360 -0.343 0.113 0.494 74 D N 1.041 121.426 120.400 -0.026 0.000 2.234 74 D HA -0.051 4.661 4.640 0.120 0.000 0.205 74 D C -0.013 176.431 176.300 0.240 0.000 0.962 74 D CA 1.724 55.806 54.000 0.138 0.000 0.855 74 D CB 0.501 41.425 40.800 0.208 0.000 0.951 74 D HN -0.461 7.724 8.370 -0.114 0.116 0.500 75 E N -0.154 120.141 120.200 0.158 0.000 2.376 75 E HA -0.381 4.264 4.350 0.292 -0.120 0.266 75 E C -0.679 176.018 176.600 0.161 0.000 1.009 75 E CA 1.070 57.596 56.400 0.209 0.000 0.902 75 E CB 0.115 29.929 29.700 0.189 0.000 0.972 75 E HN -0.686 7.667 8.360 0.037 0.030 0.439 76 G N 4.968 113.890 108.800 0.204 0.000 2.483 76 G HA2 -0.021 3.997 3.960 0.097 0.000 0.090 76 G HA3 -0.021 3.989 3.960 0.083 0.000 0.090 76 G C -2.896 172.095 174.900 0.151 0.000 0.984 76 G CA 0.202 45.380 45.100 0.129 0.000 1.325 76 G HN -0.393 8.061 8.290 0.273 0.000 0.561 77 D N 1.877 122.349 120.400 0.120 0.000 2.478 77 D HA 0.388 5.268 4.640 0.175 -0.134 0.240 77 D C -1.436 174.921 176.300 0.095 0.000 1.364 77 D CA -0.495 53.581 54.000 0.126 0.000 0.987 77 D CB 1.517 42.355 40.800 0.064 0.000 1.328 77 D HN -0.265 8.132 8.370 0.045 0.000 0.584 78 Y N 7.125 127.406 120.300 -0.031 0.000 2.452 78 Y HA 0.444 5.217 4.550 0.056 -0.189 0.348 78 Y C -0.300 175.623 175.900 0.039 0.000 0.985 78 Y CA -0.740 57.343 58.100 -0.029 0.000 1.214 78 Y CB 0.239 38.515 38.460 -0.306 0.000 1.136 78 Y HN 0.758 9.255 8.280 0.363 0.000 0.523 79 T N 5.746 120.413 114.554 0.189 0.000 2.809 79 T HA 0.325 4.884 4.350 0.134 -0.128 0.284 79 T C -1.600 173.210 174.700 0.184 0.000 0.992 79 T CA -1.032 61.158 62.100 0.150 0.000 0.957 79 T CB 1.835 70.743 68.868 0.066 0.000 0.942 79 T HN 0.778 9.111 8.240 0.154 0.000 0.439 80 F N 9.120 129.007 119.950 -0.105 0.000 2.415 80 F HA 0.529 5.099 4.527 -0.241 -0.187 0.348 80 F C -2.455 173.226 175.800 -0.199 0.000 1.119 80 F CA -1.569 56.237 58.000 -0.323 0.000 1.069 80 F CB 2.623 41.095 39.000 -0.881 0.000 1.124 80 F HN 0.610 8.997 8.300 0.144 0.000 0.472 81 V N 7.911 127.347 119.914 -0.796 0.000 2.409 81 V HA 0.452 4.388 4.120 -0.307 0.000 0.290 81 V C -1.868 173.784 176.094 -0.736 0.000 1.017 81 V CA -3.536 58.449 62.300 -0.526 0.000 0.841 81 V CB 2.541 34.207 31.823 -0.262 0.000 1.003 81 V HN -0.034 7.632 8.190 -0.874 0.000 0.426 82 P HA 0.015 4.391 4.420 -0.251 -0.106 0.269 82 P C -1.140 176.128 177.300 -0.054 0.000 1.252 82 P CA -0.796 62.223 63.100 -0.135 0.000 0.780 82 P CB -0.216 31.638 31.700 0.257 0.000 0.829 83 D N 4.606 124.948 120.400 -0.096 0.000 2.586 83 D HA -0.403 4.178 4.640 -0.099 0.000 0.234 83 D C 1.327 177.527 176.300 -0.166 0.000 1.132 83 D CA 2.196 56.139 54.000 -0.094 0.000 0.860 83 D CB 0.897 41.662 40.800 -0.058 0.000 1.159 83 D HN -0.026 8.193 8.370 -0.118 0.080 0.490 84 G N 3.965 112.641 108.800 -0.206 0.000 2.349 84 G HA2 -0.287 3.518 3.960 -0.258 0.000 0.213 84 G HA3 -0.287 3.348 3.960 -0.542 0.000 0.213 84 G C -1.001 173.650 174.900 -0.415 0.000 1.044 84 G CA 0.002 44.880 45.100 -0.370 0.000 0.633 84 G HN 0.396 8.601 8.290 -0.142 0.000 0.506 85 Y N -0.261 120.020 120.300 -0.032 0.000 2.654 85 Y HA 0.204 4.739 4.550 -0.026 0.000 0.328 85 Y C -0.716 175.154 175.900 -0.051 0.000 1.174 85 Y CA -1.913 56.167 58.100 -0.033 0.000 1.293 85 Y CB 1.203 39.649 38.460 -0.023 0.000 1.464 85 Y HN -0.428 7.684 8.280 -0.151 0.078 0.559 86 A N -0.655 122.254 122.820 0.148 0.000 2.508 86 A HA 0.236 4.560 4.320 0.007 0.000 0.257 86 A C -0.762 176.832 177.584 0.017 0.000 1.226 86 A CA -0.375 51.687 52.037 0.041 0.000 0.947 86 A CB 0.143 19.157 19.000 0.022 0.000 1.079 86 A HN 0.411 8.682 8.150 0.202 0.000 0.531 87 L N -1.736 119.508 121.223 0.036 0.000 2.475 87 L HA -0.005 4.326 4.340 -0.015 0.000 0.250 87 L C -1.044 175.818 176.870 -0.014 0.000 1.224 87 L CA -0.448 54.390 54.840 -0.003 0.000 0.821 87 L CB 0.844 42.888 42.059 -0.026 0.000 1.141 87 L HN -0.582 7.645 8.230 0.100 0.063 0.494 88 S N -2.839 112.855 115.700 -0.011 0.000 2.578 88 S HA 0.522 5.245 4.470 0.006 -0.248 0.285 88 S C -1.478 173.128 174.600 0.010 0.000 1.126 88 S CA -0.511 57.685 58.200 -0.007 0.000 0.878 88 S CB 2.283 65.460 63.200 -0.039 0.000 1.091 88 S HN -0.426 7.876 8.310 -0.013 0.000 0.450 89 L N 1.392 122.637 121.223 0.036 0.000 2.400 89 L HA 0.431 4.781 4.340 0.017 0.000 0.264 89 L C -0.369 176.527 176.870 0.043 0.000 1.061 89 L CA -1.274 53.585 54.840 0.032 0.000 0.799 89 L CB 1.691 43.767 42.059 0.027 0.000 1.240 89 L HN -0.090 8.178 8.230 0.063 0.000 0.461 90 S N -0.609 115.118 115.700 0.045 0.000 2.594 90 S HA 0.176 4.679 4.470 0.055 0.000 0.296 90 S C -2.045 172.592 174.600 0.061 0.000 1.124 90 S CA -0.989 57.241 58.200 0.050 0.000 1.011 90 S CB 1.509 64.731 63.200 0.037 0.000 1.016 90 S HN 0.209 8.544 8.310 0.042 0.000 0.485 91 A N 3.446 126.304 122.820 0.063 0.000 2.488 91 A HA 0.373 4.739 4.320 0.076 0.000 0.295 91 A C -2.747 174.881 177.584 0.073 0.000 1.045 91 A CA 0.246 52.312 52.037 0.049 0.000 0.703 91 A CB 2.796 21.766 19.000 -0.051 0.000 1.271 91 A HN -0.260 7.934 8.150 0.074 0.000 0.400 92 K N 4.278 124.739 120.400 0.102 0.000 2.235 92 K HA 0.241 4.658 4.320 0.161 0.000 0.266 92 K C -1.671 175.024 176.600 0.159 0.000 0.980 92 K CA -1.625 54.742 56.287 0.133 0.000 0.849 92 K CB 2.213 34.777 32.500 0.108 0.000 1.098 92 K HN 0.062 8.375 8.250 0.105 0.000 0.445 93 L N 7.572 128.917 121.223 0.202 0.000 2.261 93 L HA 0.195 4.808 4.340 0.206 -0.150 0.289 93 L C -1.489 175.499 176.870 0.196 0.000 1.059 93 L CA -1.026 53.938 54.840 0.206 0.000 0.816 93 L CB 1.070 43.256 42.059 0.212 0.000 1.191 93 L HN 0.533 8.918 8.230 0.259 0.000 0.431 94 N N 7.085 125.876 118.700 0.152 0.000 2.419 94 N HA 0.123 5.090 4.740 0.160 -0.132 0.264 94 N C -1.749 173.856 175.510 0.159 0.000 1.031 94 N CA 0.238 53.372 53.050 0.140 0.000 0.951 94 N CB 1.498 40.035 38.487 0.083 0.000 1.101 94 N HN -0.162 8.295 8.380 0.128 0.000 0.488 95 F N 6.529 126.509 119.950 0.050 0.000 2.391 95 F HA 0.681 5.452 4.527 0.032 -0.225 0.359 95 F C -1.291 174.526 175.800 0.027 0.000 1.122 95 F CA -1.116 56.907 58.000 0.039 0.000 1.120 95 F CB 1.719 40.748 39.000 0.049 0.000 1.142 95 F HN 0.508 9.382 8.300 0.311 -0.388 0.483 96 L N 9.090 129.987 121.223 -0.543 0.000 2.275 96 L HA 0.354 4.589 4.340 -0.174 0.000 0.288 96 L C -2.125 174.388 176.870 -0.596 0.000 1.046 96 L CA -1.058 53.548 54.840 -0.390 0.000 0.805 96 L CB 2.231 44.145 42.059 -0.243 0.000 1.193 96 L HN 0.884 8.637 8.230 -0.600 0.117 0.426 97 E N 5.342 125.397 120.200 -0.243 0.000 2.191 97 E HA 0.159 4.385 4.350 -0.207 0.000 0.278 97 E C -0.813 175.752 176.600 -0.058 0.000 0.972 97 E CA -1.935 54.406 56.400 -0.098 0.000 0.804 97 E CB 2.064 31.855 29.700 0.153 0.000 1.110 97 E HN 0.339 8.642 8.360 -0.094 0.000 0.394 98 I N 4.645 125.186 120.570 -0.048 0.000 2.460 98 I HA -0.079 4.065 4.170 -0.043 0.000 0.297 98 I C 0.219 176.334 176.117 -0.002 0.000 1.139 98 I CA -0.485 60.797 61.300 -0.030 0.000 1.340 98 I CB -1.617 36.366 38.000 -0.027 0.000 1.444 98 I HN 0.334 8.516 8.210 -0.048 0.000 0.557 99 K N 8.010 128.409 120.400 -0.002 0.000 2.484 99 K HA -0.131 4.200 4.320 0.018 0.000 0.280 99 K C -1.054 175.550 176.600 0.007 0.000 1.013 99 K CA 0.251 56.543 56.287 0.009 0.000 1.029 99 K CB 0.338 32.842 32.500 0.006 0.000 0.902 99 K HN -0.043 8.200 8.250 -0.011 0.000 0.481 100 V N 3.058 122.979 119.914 0.012 0.000 2.383 100 V HA 0.119 4.243 4.120 0.006 0.000 0.275 100 V C -1.148 174.951 176.094 0.008 0.000 1.036 100 V CA -0.150 62.155 62.300 0.009 0.000 0.889 100 V CB 0.072 31.903 31.823 0.013 0.000 0.985 100 V HN 0.132 8.332 8.190 0.016 0.000 0.459 101 S N 6.696 122.399 115.700 0.005 0.000 2.540 101 S HA 0.235 4.708 4.470 0.006 0.000 0.275 101 S C -0.575 174.027 174.600 0.003 0.000 1.123 101 S CA -0.131 58.072 58.200 0.004 0.000 0.907 101 S CB 1.302 64.504 63.200 0.003 0.000 1.081 101 S HN 0.186 8.498 8.310 0.004 0.000 0.476 102 G N 4.986 113.788 108.800 0.003 0.000 2.540 102 G HA2 -0.141 3.820 3.960 0.003 0.000 0.260 102 G HA3 -0.141 3.820 3.960 0.002 0.000 0.260 102 G C -1.711 173.191 174.900 0.003 0.000 0.993 102 G CA -0.871 44.231 45.100 0.003 0.000 1.327 102 G HN 0.324 8.617 8.290 0.004 0.000 0.485 103 P HA 0.164 4.587 4.420 0.004 0.000 0.271 103 P C -0.793 176.508 177.300 0.003 0.000 1.216 103 P CA -0.353 62.749 63.100 0.004 0.000 0.776 103 P CB 0.851 32.553 31.700 0.005 0.000 0.881 104 S N 1.279 116.980 115.700 0.003 0.000 2.451 104 S HA 0.244 4.715 4.470 0.002 0.000 0.301 104 S C -0.418 174.183 174.600 0.002 0.000 1.116 104 S CA -0.497 57.704 58.200 0.002 0.000 1.093 104 S CB 1.205 64.406 63.200 0.001 0.000 1.017 104 S HN 0.040 8.351 8.310 0.003 0.000 0.482 105 S N 3.245 118.947 115.700 0.002 0.000 2.651 105 S HA 0.218 4.689 4.470 0.002 0.000 0.291 105 S C -0.104 174.497 174.600 0.002 0.000 1.141 105 S CA 0.247 58.449 58.200 0.002 0.000 1.027 105 S CB 0.322 63.523 63.200 0.002 0.000 1.043 105 S HN 0.354 8.665 8.310 0.002 0.000 0.530 106 G N 0.000 108.801 108.800 0.002 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 106 G CA 0.000 45.101 45.100 0.001 0.000 0.502 106 G HN 0.000 8.291 8.290 0.002 0.000 0.925